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791625-60-0

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Basic Information
CAS No.: 791625-60-0
Name: 1-[(TERT-BUTYL)OXYCARBONYL]-4-(4-CHLOROPHENYL)PYRROLINE-3-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 791625-60-0 (1-[(TERT-BUTYL)OXYCARBONYL]-4-(4-CHLOROPHENYL)PYRROLINE-3-CARBOXYLIC ACID)
Formula: C16H20ClNO4
Molecular Weight: 325.792
Synonyms: 4-(4-Chloro-phenyl)-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester;1-(tert-butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;
Density: 1.275 g/cm3
Boiling Point: 465.1 °C at 760 mmHg
Flash Point: 235.1 °C
PSA: 66.84000
LogP: 3.31300
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Specification

The trans-1-Boc-4-(4-chlorophenyl)-3-pyrrolidinecarboxylic acid, with the CAS registry number 791625-60-0, has the systematic name of 1-(tert-butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid. And the molecular formula of the chemical is C16H20ClNO4.

The characteristics of trans-1-Boc-4-(4-chlorophenyl)-3-pyrrolidinecarboxylic acid are as followings: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 8.08; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 68.49; (8)ACD/KOC (pH 7.4): 1.13; (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: 1.557; (14)Molar Refractivity: 82.27 cm3; (15)Molar Volume: 255.3 cm3; (16)Polarizability: 32.61×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.275 g/cm3; (19)Flash Point: 235.1 °C; (20)Enthalpy of Vaporization: 76.55 kJ/mol; (21)Boiling Point: 465.1 °C at 760 mmHg; (22)Vapour Pressure: 1.9E-09 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(cc1)C2CN(C(=O)OC(C)(C)C)CC2C(=O)O
(2)InChI: InChI=1/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)
(3)InChIKey: NSBYJYHHDUOADW-UHFFFAOYAC