ChemSpider 2D Image | 2-Methyl 1-(2-methyl-2-propanyl) (2S,4R)-4-(methylsulfanyl)-1,2-pyrrolidinedicarboxylate | C12H21NO4S

2-Methyl 1-(2-methyl-2-propanyl) (2S,4R)-4-(methylsulfanyl)-1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC12H21NO4S
  • Average mass275.364 Da
  • Monoisotopic mass275.119141 Da
  • ChemSpider ID34066311

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-4-(Méthylsulfanyl)-1,2-pyrrolidinedicarboxylate de 2-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-(methylthio)-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4R)- [ACD/Index Name]
2-Methyl 1-(2-methyl-2-propanyl) (2S,4R)-4-(methylsulfanyl)-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-2-propanyl)-(2S,4R)-4-(methylsulfanyl)-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
(4R)-1-Boc-4-methylthiol-L-proline methyl ester
1-(tert-butyl) 2-methyl (2S,4R)-4-(methylthio)pyrrolidine-1,2-dicarboxylate
1252640-75-7 [RN]
1-tert-butyl 2-methyl (2s,4r)-4-(methylsulfanyl)pyrrolidine-1,2-dicarboxylate
Chemistry 20014
MFCD23106233

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 354.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.9±27.9 °C
    Index of Refraction: 1.513
    Molar Refractivity: 71.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.19
    ACD/KOC (pH 5.5): 489.63
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.19
    ACD/KOC (pH 7.4): 489.63
    Polar Surface Area: 81 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 42.0±5.0 dyne/cm
    Molar Volume: 236.8±5.0 cm3

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