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127626-37-3

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Basic Information
CAS No.: 127626-37-3
Name: (2S,4R)-2-(Hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 127626-37-3 ((2S,4R)-2-(Hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester)
Formula: C14H18N2O8S
Molecular Weight: 374.372
Synonyms: (2S,4R)-1-p-nitrobenzyloxycarbonyl-4-methanesulfonyloxypyrrolidine-2-methanol;(2S,trans)-4-Nitrobenzyl 2-(hydroxymethyl)-4-((methylsulfonyl)oxy)pyrrolidine-1-carboxylate;(2S,4R)-2-(Hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester;(2S,4R)-2-hydroxymethyl-4-methylsulfonyloxy-1-(4-nitrobenzyloxycarbonyl)pyrrolidine;(2S,4R)-2-hydroxymethyl-4-methanesulfonyloxy-1-(4-nitrobenzyloxycarbonyl)pyrrolidine;
EINECS: 1533716-785-6
Density: 1.51 g/cm3
Melting Point: 113-116 °C
Boiling Point: 619.8 °C at 760 mmHg
Flash Point: 328.6 °C
PSA: 147.34000
LogP: 2.18470
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Specification

The (2S,4R)-2-(Hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester is an organic compound with the formula C14H18N2O8S. The systematic name of this chemical is 4-nitrobenzyl (2S,4R)-2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]pyrrolidine-1-carboxylate and the CAS registry number is 127626-37-3. In addition, the molecular weight is 374.37.

The other characteristics of (2S,4R)-2-(Hydroxymethyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester can be summarized as: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 13.57; (5)ACD/KOC (pH 7.4): 13.57; (6)#H bond acceptors: 10; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 136.34 Å2; (10)Index of Refraction: 1.606; (11)Molar Refractivity: 85.57 cm3; (12)Molar Volume: 247.9 cm3; (13)Polarizability: 33.92×10-24 cm3; (14)Surface Tension: 69.8 dyne/cm; (15)Density: 1.51 g/cm3; (16)Flash Point: 328.6 °C; (17)Enthalpy of Vaporization: 96.58 kJ/mol; (18)Boiling Point: 619.8 °C at 760 mmHg; (19)Vapour Pressure: 3.2E-16 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OCc1ccc([N+]([O-])=O)cc1)N2[C@@H](C[C@@H](OS(=O)(=O)C)C2)CO
2. InChI:InChI=1/C14H18N2O8S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1 
3. InChIKey:VEJXAWBFJHWZOI-QWHCGFSZBH
4. Std. InChI:InChI=1S/C14H18N2O8S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1
5. Std. InChIKey:VEJXAWBFJHWZOI-QWHCGFSZSA-N