ChemSpider 2D Image | 4-Nitrobenzyl (2S,4R)-2-{bis[(~2~H_3_)methyl]carbamoyl}-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate | C16H15D6N3O8S

4-Nitrobenzyl (2S,4R)-2-{bis[(2H3)methyl]carbamoyl}-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate

  • Molecular FormulaC16H15D6N3O8S
  • Average mass421.455 Da
  • Monoisotopic mass421.142609 Da
  • ChemSpider ID48059829

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,4R)-2-{Bis[(2H3)méthyl]carbamoyl}-4-[(méthylsulfonyl)oxy]-1-pyrrolidinecarboxylate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-[(dimethyl-d3-amino)carbonyl]-4-[(methylsulfonyl)oxy]-, (4-nitrophenyl)methyl ester, (2S,4R)- [ACD/Index Name]
4-Nitrobenzyl (2S,4R)-2-{bis[(2H3)methyl]carbamoyl}-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
4-Nitrobenzyl-(2S,4R)-2-{bis[(2H3)methyl]carbamoyl}-4-[(methylsulfonyl)oxy]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S,4R)-2-[(Dimethylamino)carbonyl]-4-[(methylsulfonyl)oxy]-1-pyrrolidinecarboxylic Acid-d6 4-Nitrobenzyl Ester-d6
1246818-66-5 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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