ChemSpider 2D Image | benzyl 3-(mercaptomethyl)pyrrolidine-1-carboxylate | C13H17NO2S

benzyl 3-(mercaptomethyl)pyrrolidine-1-carboxylate

  • Molecular FormulaC13H17NO2S
  • Average mass251.345 Da
  • Monoisotopic mass251.097992 Da
  • ChemSpider ID28302846

More details:

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

1353981-84-6 [RN]
1-Pyrrolidinecarboxylic acid, 3-(mercaptomethyl)-, phenylmethyl ester [ACD/Index Name]
3-(Sulfanylméthyl)-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
benzyl 3-(mercaptomethyl)pyrrolidine-1-carboxylate
Benzyl 3-(sulfanylmethyl)-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Benzyl-3-(sulfanylmethyl)-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Mercaptomethylpyrrolidine-1-carboxylic acid benzyl ester
3-Mercaptomethyl-pyrrolidine-1-carboxylic acid benzyl ester
BENZYL 3-(SULFANYLMETHYL)PYRROLIDINE-1-CARBOXYLATE
MFCD21097955 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.2±23.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.20
    ACD/KOC (pH 5.5): 809.96
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.08
    ACD/KOC (pH 7.4): 808.83
    Polar Surface Area: 68 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 213.2±3.0 cm3

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