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Boc-L-beta-Homoproline

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Name

Boc-L-beta-Homoproline

EINECS N/A
CAS No. 56502-01-3 Density 1.151g/cm3
PSA 66.84000 LogP 1.79850
Solubility N/A Melting Point ~165°C (dec.)(lit.)
Formula C11H19NO4 Boiling Point 357.4 °C at 760 mmHg
Molecular Weight 229.276 Flash Point 169.9 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 56502-01-3 (Boc-L-beta-Homoproline) Hazard Symbols N/A
Synonyms

2-Pyrrolidineaceticacid, 1-[(1,1-dimethylethoxy)carbonyl]-, (S)-;(2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineaceticacid;(S)-1-(tert-Butoxycarbonyl)-2-pyrrolidineacetic acid;(S)-2-(Carboxymethyl)pyrrolidine-1-carboxylic acid tert-butyl ester;(S)-2-Carboxymethylpyrrolidine-1-carboxylic acid tert-butyl ester;(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid;(S)-2-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]ethanoic acid;(S)-[1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid;

Article Data 1

Boc-L-beta-Homoproline Specification

The Boc-L-beta-Homoproline, with the CAS registry number 56502-01-3, has the systematic name of [(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid. It belongs to the following product categories: β-Homo Amino Acids; Beta amino acids. And the molecular formula of the chemical is C11H19NO4.

The characteristics of Boc-L-beta-Homoproline are as followings: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7.46; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.491; (12)Molar Refractivity: 57.71 cm3; (13)Molar Volume: 199.1 cm3; (14)Polarizability: 22.88×10-24cm3; (15)Surface Tension: 42.7 dyne/cm; (16)Density: 1.151 g/cm3; (17)Flash Point: 169.9 °C; (18)Enthalpy of Vaporization: 66.22 kJ/mol; (19)Boiling Point: 357.4 °C at 760 mmHg; (20)Vapour Pressure: 4.5E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@@H](CCC1)CC(=O)O
(2)InChI: InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
(3)InChIKey: GDWKIRLZWQQMIE-QMMMGPOBBW

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