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13500-53-3

Basic Information
CAS No.: 13500-53-3
Name: (2s,4r)-1,2-dicarbobenzyloxy-4-hydroxypyrrolidine
Article Data: 28
Molecular Structure:
Molecular Structure of 13500-53-3 ((2s,4r)-1,2-dicarbobenzyloxy-4-hydroxypyrrolidine)
Formula: C20H21NO5
Molecular Weight: 355.39
Synonyms: (2S,4R)-1,2-Dicarbobenzyloxy-4-hydroxypyrrolidine;
Density: 1.3 g/cm3
Boiling Point: 517.884 °C at 760 mmHg
Flash Point: 267.007 °C
PSA: 76.07000
LogP: 2.43970
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Specification

The 1,2-Pyrrolidinedicarboxylicacid, 4-hydroxy-, 1,2-bis(phenylmethyl) ester, (2S,4R)-, with the CAS registry number of 13500-53-3, is also known as (2S,4R)-1,2-Dicarbobenzyloxy-4-hydroxypyrrolidine. This chemical's molecular formula is C20H21NO5 and molecular weight is 355.388. What's more, its IUPAC name is Dibenzyl (2S,4R)-4-Hydroxypyrrolidine-1,2-dicarboxylate.

Physical properties about the 1,2-Pyrrolidinedicarboxylicacid, 4-hydroxy-, 1,2-bis(phenylmethyl) ester, (2S,4R)- are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 76.07 Å2; (7)Index of Refraction: 1.608; (8)Molar Refractivity: 94.48 cm3; (9)Molar Volume: 273.393 cm3; (10)Surface Tension: 59.347 dyne/cm; (11)Density: 1.3 g/cm3; (12)Flash Point: 267.007 °C; (13)Enthalpy of Vaporization: 83.202 kJ/mol; (14)Boiling Point: 517.884 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccccc1)N3[C@H](C(=O)OCc2ccccc2)C[C@@H](O)C3
(2) InChI: InChI=1/C20H21NO5/c22-17-11-18(19(23)25-13-15-7-3-1-4-8-15)21(12-17)20(24)26-14-16-9-5-2-6-10-16/h1-10,17-18,22H,11-14H2/t17-,18+/m1/s1
(3) InChIKey: XHKMBFDLCAZWCR-MSOLQXFVBY