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| CAS No.: | 95715-87-0 |
|---|---|
| Name: | TERT-BUTYL (R)-(+)-4-FORMYL-2,2-DIMETHYL-3-OXAZOLIDINECARBOXYLATE |
| Article Data: | 44 |
| Molecular Structure: | |
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|
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| Formula: | C11H19NO4 |
| Molecular Weight: | 229.276 |
| Synonyms: | 3-Oxazolidinecarboxylicacid, 4-formyl-2,2-dimethyl-, 1,1-dimethylethyl ester, (R)-;(4R)-4-Formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid tert-butyl ester;(R)-3-tert-Butoxycarbonyl-2,2-dimethyl-4-formyloxazolidine;(R)-4-Formyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester;(R)-Garner aldehyde;1,1-Dimethylethyl(R)-4-formyl-2,2-dimethyl-3-oxazolidinecarboxylate;ent-Garner's aldehyde;tert-Butyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-Butyl(R)-(+)-4-formyl-2,2-dimethyloxazolidine-3-carboxylate;tert-Butyl(R)-4-formyl-2,2-dimethyloxazolidine-3-carboxylate; |
| Density: | 1.129 g/cm3 |
| Boiling Point: | 302.738 °C at 760 mmHg |
| Flash Point: | 136.891 °C |
| Appearance: | Clear pale yellow oil |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 37/39-26-36 |
| PSA: | 55.84000 |
| LogP: | 1.49520 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 95789-13-21,3,7-trimethylpurine-2,6-dione
- 960294-15-95-BROMOISOQUINOLIN-1-AMINE
- 960294-12-6tert-Butyl 2-(2-chloro-ethyl)-2-cyanopyrrolidine-1-carboxylate
- 98020-47-46-Amino-5-nitro-2-thio-uracil
- 97271-97-12-AMINO-3-NITRO-BENZALDEHYDE
- 959755-96-5ETHYL 4-BROMOTHIAZOLE-2-CARBOXYLATE
- 97484-76-91-(prop-2-ynyl)-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
- 108149-63-9, 108149-65-1
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| Stage #1: tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate With oxalyl dichloride In dichloromethane; dimethyl sulfoxide at -60 - -45℃; for 0.666667h; Inert atmosphere; Stage #2: With triethylamine In dichloromethane; dimethyl sulfoxide at -45℃; Inert atmosphere; | 100% |
| With Dess-Martin periodane In dichloromethane for 2h; Ambient temperature; | 93% |
| With Dess-Martin periodane; 1-butyl-3-methylimidazolium Tetrafluoroborate at 20℃; for 4h; Dess-Martin oxidation; | 90% |
- 167102-62-7
(R)-N,O-isopropylidenyl-2-(N-tert-butyloxycarbonylamino)-3-oxo-propanamide-N,O-dimethyl-hydroxyamine
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5h; | 100% |
| With lithium aluminium tetrahydride In 2-methyltetrahydrofuran at 0℃; | 100% |
| With lithium aluminium tetrahydride In tetrahydrofuran for 2.33333h; Inert atmosphere; Cooling; | 92% |
| With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene at 0 - 30℃; for 3h; | 100 g |
- 108149-60-6, 95715-86-9
methyl [(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]carboxylate
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In toluene at -60 - 0℃; for 2.5h; | 95% |
| With diisobutylaluminium hydride In toluene at -78 - -70℃; for 4h; Inert atmosphere; | 89% |
| With diisobutylaluminium hydride In toluene at -78℃; for 2h; | 85% |
- 660852-86-8
(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 0℃; for 2h; Swern Oxidation; | 85% |
A
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
B
- 95715-87-0, 102308-32-7, 144070-30-4, 127589-93-9
tert-butyl 4-formyl-2,2-dimethyloxazolidine-3-carboxylate
| Conditions | Yield |
|---|---|
| With 2,2',2'',2'''-(1,2-phenylenebis((1R,3R)-tetrahydro-5,8-dioxo-1H-(1,2,4)diazaphospholo(1,2-a)pyridazine-2,1,3(3H)-triyl))tetrakis(N-(1S)-1-phenylethyl)-benzamide In tetrahydrofuran at 55℃; under 7240.26 Torr; for 72h; Inert atmosphere; optical yield given as %ee; enantioselective reaction; | A 71% B n/a |
- 95715-86-9, 108149-60-6
(S)-2,2-dimethyl-oxazolidine-3,4-dicarboxylic acid 3-tert-butyl ester 4-methyl ester
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In toluene at -80℃; for 4h; Automated synthesizer; | 71% |
- 312-84-5
D-Serine
- 24424-99-5
di-tert-butyl dicarbonate
- 77-76-9
2,2-dimethoxy-propane
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| Multistep reaction; | 51% |
- 108149-60-6, 95715-86-9
methyl [(4R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-1,3-oxazolidin-4-yl]carboxylate
A
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
B
- 108149-63-9, 108149-65-1
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
| Conditions | Yield |
|---|---|
| With diisobutylaluminium hydride In toluene at -78℃; | A 40% B 8% |
A
- 102308-32-7
(4S)-4-formyl-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
B
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine 1.) CH2Cl2, -78 deg C, 15 min, 2.) -78 deg C to r.t.; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
- 95715-87-0
(R)-3-tert-butoxycarbonyl-4-formyl-2,2-dimethyloxazolidine
| Conditions | Yield |
|---|---|
| With sodium periodate; silica gel In dichloromethane Ambient temperature; Yield given; |
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Specification
The (R)-(+)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde, with the CAS registry number 95715-87-0, is also known as (+)-N-Boc-N,O-isopropylidene-D-serinal. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C11H19NO4 and molecular weight is 229.27. Its IUPAC name is called tert-butyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate. This chemical is clear pale yellow oil.
Physical properties of (R)-(+)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.379; (4)ACD/LogD (pH 7.4): 1.379; (5)ACD/BCF (pH 5.5): 6.583; (6)ACD/BCF (pH 7.4): 6.583; (7)ACD/KOC (pH 5.5): 134.101; (8)ACD/KOC (pH 7.4): 134.101; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 59.752 cm3; (14)Molar Volume: 202.994 cm3; (15)Surface Tension: 40.672 dyne/cm; (16)Density: 1.129 g/cm3; (17)Flash Point: 136.891 °C; (18)Enthalpy of Vaporization: 54.298 kJ/mol; (19)Boiling Point: 302.738 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(N(C(CO1)C=O)C(=O)OC(C)(C)C)C
(2)Isomeric SMILES: CC1(N([C@H](CO1)C=O)C(=O)OC(C)(C)C)C
(3)InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h6,8H,7H2,1-5H3/t8-/m0/s1
(4)InChIKey: PNJXYVJNOCLJLJ-QMMMGPOBSA-N