Name: 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine
SKU: 426844-76-0

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Basic Information

Molecular Structure:
CAS No.:	426844-76-0
Name:	1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine
Article Data:	3

Formula:	C₁₀H₁₅FN₂O₂
Molecular Weight:	214.24
Synonyms:	(2S,4S)-1-tert-Butoxycarbonyl-2-cyano-4-fluoropyrrolidine;(2S,4S)-2-Cyano-4-fluoropyrrolidine-1-carboxylic acid tert-butyl ester;(2S,4S)-N-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carbonitrile;
Density:	1.15 g/cm³
Melting Point:	88-91°C
Boiling Point:	316.7 ºC at 760 mmHg
Flash Point:	145.4 ºC
Appearance:	White crystalline powder
Transport Information:	UN 3439
PSA:	53.33000
LogP:	1.79538

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Specification

The 1-Boc-(2S,4S)-2-cyano-4-fluoropyrrolidine is an organic compound with the formula C₁₀H₁₅FN₂O₂. The systematic name of this chemical is tert-butyl (2S,4S)-2-cyano-4-fluoropyrrolidine-1-carboxylate. With the CAS registry number 426844-76-0, it is also named as 1-Pyrrolidinecarboxylic acid, 2-cyano-4-fluoro-, 1,1-dimethylethyl ester, (2S,4S)-. It is white crystalline powder which should keep away from oxide. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 35.67; (8)ACD/KOC (pH 7.4): 35.67; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 52.06 cm³; (14)Molar Volume: 185.8 cm³; (15)Polarizability: 20.63×10^-24 cm³; (16)Surface Tension: 38.6 dyne/cm; (17)Density: 1.15 g/cm³; (18)Flash Point: 145.4 °C; (19)Enthalpy of Vaporization: 55.81 kJ/mol; (20)Boiling Point: 316.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000402 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C#N
2. InChI:InChI=1/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
3. InChIKey:QAKRZINKSNCLEV-YUMQZZPRBO
4. Std. InChI:InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4,6H2,1-3H3/t7-,8-/m0/s1
5. Std. InChIKey:QAKRZINKSNCLEV-YUMQZZPRSA-N