ChemSpider 2D Image | 2-Methyl-2-propanyl (3S,3aR,8aS)-4-oxo-3-phenyloctahydrocyclohepta[b]pyrrole-1(2H)-carboxylate | C20H27NO3

2-Methyl-2-propanyl (3S,3aR,8aS)-4-oxo-3-phenyloctahydrocyclohepta[b]pyrrole-1(2H)-carboxylate

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID32797386

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,3aR,8aS)-4-Oxo-3-phényloctahydrocyclohepta[b]pyrrole-1(2H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3S,3aR,8aS)-4-oxo-3-phenyloctahydrocyclohepta[b]pyrrole-1(2H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S,3aR,8aS)-4-oxo-3-phenyloctahydrocyclohepta[b]pyrrol-1(2H)-carboxylat [German] [ACD/IUPAC Name]
Cyclohepta[b]pyrrole-1(2H)-carboxylic acid, octahydro-4-oxo-3-phenyl-, 1,1-dimethylethyl ester, (3S,3aR,8aS)- [ACD/Index Name]
(3S,3aR,8aS)-tert-butyl 4-oxo-3-phenyloctahydrocyclohepta[b]pyrrole-1(2H)-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 459.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.5±28.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 314.48
    ACD/KOC (pH 5.5): 2134.95
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 314.48
    ACD/KOC (pH 7.4): 2134.95
    Polar Surface Area: 47 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 297.4±3.0 cm3

    Click to predict properties on the Chemicalize site


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