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(S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate

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Name

(S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate

EINECS N/A
CAS No. 142253-50-7 Density 1.062 g/cm3
PSA 53.33000 LogP 2.23748
Solubility N/A Melting Point N/A
Formula C11H18N2O2 Boiling Point 327.375 °C at 760 mmHg
Molecular Weight 210.276 Flash Point 151.791 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 142253-50-7 (N-BOC-(2S)-PYRR(2-CHCN)) Hazard Symbols N/A
Synonyms

1-Pyrrolidinecarboxylicacid, 2-(cyanomethyl)-, 1,1-dimethylethyl ester, (S)-;1-pyrrolidinecarboxylic acid, 2-(cyanomethyl)-, 1,1-dimethylethyl ester, (2S)-;

Article Data 17

(S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate Specification

The CAS register number of (S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate is 142253-50-7. It also can be called as 1-Pyrrolidinecarboxylicacid, 2-(cyanomethyl)-, 1,1-dimethylethyl ester, (2S)- and the systematic name about this chemical is tert-butyl (2S)-2-(cyanomethyl)pyrrolidine-1-carboxylate. The molecular formula about this chemical is C11H18N2O2 and the molecular weight is 210.27.

Physical properties about (S)-tert-Butyl 2-(cyanomethyl)pyrrolidine-1-carboxylate are: (1)ACD/LogP: 1.23; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 59; (7)ACD/KOC (pH 7.4): 59; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 53.33Å2; (11)Index of Refraction: 1.478; (12)Molar Refractivity: 56.068 cm3; (13)Molar Volume: 197.914 cm3; (14)Polarizability: 22.227x10-24cm3; (15)Surface Tension: 39.605 dyne/cm; (16)Enthalpy of Vaporization: 56.967 kJ/mol; (17)Boiling Point: 327.375 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@@H](CCC1)CC#N
(2)InChI: InChI=1/C11H18N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-6,8H2,1-3H3/t9-/m0/s1
(3)InChIKey: GSNDDHMLFYORQI-VIFPVBQEBK
(4)Std. InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-6,8H2,1-3H3/t9-/m0/s1
(5)Std. InChIKey: GSNDDHMLFYORQI-VIFPVBQESA-N

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