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336818-78-1

Basic Information
CAS No.: 336818-78-1
Name: (2S,4R)-BOC-4-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 336818-78-1 ((2S,4R)-BOC-4-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID)
Formula: C16H21NO4
Molecular Weight: 291.347
Synonyms: (4R)-1-(tert-butoxycarbonyl)-4-phenyl-L-proline;(2S,4R)-1-(Boc)-4-Phenylpyrrolidine-2-carboxylic acid;
Density: 1.196 g/cm3
Boiling Point: 441.5 °C at 760 mmHg
Flash Point: 220.8 °C
PSA: 66.84000
LogP: 2.80210
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Specification

The (2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid, with the CAS registry number 336818-78-1, has the systematic name of (4R)-1-(tert-butoxycarbonyl)-4-phenyl-L-proline. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C16H21NO4.

The characteristics of (2S,4R)-Boc-4-phenylpyrrolidine-2-carboxylic acid are as followings: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): -1.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.99; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 77.37 cm3; (15)Molar Volume: 243.3 cm3; (16)Polarizability: 30.67×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.196 g/cm3; (19)Flash Point: 220.8 °C; (20)Enthalpy of Vaporization: 73.65 kJ/mol; (21)Boiling Point: 441.5 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2[C@H](C(=O)O)C[C@H](c1ccccc1)C2
(2)InChI: InChI=1/C16H21NO4/c1-16(2,3)21-15(20)17-10-12(9-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
(3)InChIKey: JDAQDIQHICLYKH-STQMWFEEBK