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706806-69-1

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Basic Information
CAS No.: 706806-69-1
Name: BOC-(S)-ALPHA-(3-CHLOROBENZYL)-PROLINE
Molecular Structure:
Molecular Structure of 706806-69-1 (BOC-(S)-ALPHA-(3-CHLOROBENZYL)-PROLINE)
Formula: C17H22ClNO4
Molecular Weight: 339.81
Synonyms: BOC-(S)-ALPHA-(3-CHLOROBENZYL)-PROLINE;Boc-(S)-a-(3-chloro-benzyl)-proline
Density: 1.268 g/cm3
Boiling Point: 467.7 °C at 760 mmHg
Flash Point: 236.7 °C
PSA: 66.84000
LogP: 3.67470
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Specification

This chemical is called 1,2-Pyrrolidinedicarboxylic acid, 2-[(3-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)-, and its systematic name is 1-(tert-butoxycarbonyl)-2-(3-chlorobenzyl)-D-proline. With the molecular formula of C17H22ClNO4, its molecular weight is 339.81. The CAS registry number of this chemical is 706806-69-1. Additionally, its product category is Alpha-Substituted Proline Analogs. 

Other characteristics of the 1,2-Pyrrolidinedicarboxylic acid, 2-[(3-chlorophenyl)methyl]-, 1-(1,1-dimethylethyl) ester, (2S)- can be summarised as followings: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 55.84 Å2; (7)Index of Refraction: 1.562; (8)Molar Refractivity: 86.9 cm3; (9)Molar Volume: 267.8 cm3; (10)Polarizability: 34.45×10-24cm3; (11)Surface Tension: 51.7 dyne/cm; (12)Density: 1.268 g/cm3; (13)Flash Point: 236.7 °C; (14)Enthalpy of Vaporization: 76.88 kJ/mol; (15)Boiling Point: 467.7 °C at 760 mmHg; (16)Vapour Pressure: 1.5E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Clc1cccc(c1)C[C@@]2(C(=O)O)N(C(=O)OC(C)(C)C)CCC2
2.InChI: InChI=1/C17H22ClNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1
3.InChIKey: KLTFJXPAPHYWKB-KRWDZBQOBN