ChemSpider 2D Image | 4-Nitrobenzyl (2S,4R)-2-(dimethylcarbamoyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate | C16H21N3O8S

4-Nitrobenzyl (2S,4R)-2-(dimethylcarbamoyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate

  • Molecular FormulaC16H21N3O8S
  • Average mass415.418 Da
  • Monoisotopic mass415.104950 Da
  • ChemSpider ID68027669
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4R)-2-(Diméthylcarbamoyl)-4-[(méthylsulfonyl)oxy]-1-pyrrolidinecarboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-[(dimethylamino)carbonyl]-4-[(methylsulfonyl)oxy]-, (4-nitrophenyl)methyl ester, (2S,4R)- [ACD/Index Name]
4-Nitrobenzyl (2S,4R)-2-(dimethylcarbamoyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-(2S,4R)-2-(dimethylcarbamoyl)-4-[(methylsulfonyl)oxy]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S,4R)-2-[(Dimethylamino)carbonyl]-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic Acid-d6 4-Nitrob
1246818-66-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 653.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.8±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.68
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 61.59
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 61.59
Polar Surface Area: 147 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 286.1±5.0 cm3

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