ChemSpider 2D Image | Butyl (1S,5R,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylate | C19H20ClNO4

Butyl (1S,5R,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

  • Molecular FormulaC19H20ClNO4
  • Average mass361.819 Da
  • Monoisotopic mass361.108093 Da
  • ChemSpider ID22870077

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,5R,7R)-3-(3-Chlorophényl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]déc-8-ène-6-carboxylate de butyle [French] [ACD/IUPAC Name]
3a,6-Epoxy-3aH-isoindole-7-carboxylic acid, 2-(3-chlorophenyl)-1,2,3,6,7,7a-hexahydro-1-oxo-, butyl ester, (3aS,6R,7aR)- [ACD/Index Name]
Butyl (1S,5R,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate [ACD/IUPAC Name]
Butyl-(1S,5R,7R)-3-(3-chlorphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-6-carboxylat [German] [ACD/IUPAC Name]
(3aS,6R,7aR)-butyl 2-(3-chlorophenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
1212427-85-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 559.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.3±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 93.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 292.42
    ACD/KOC (pH 5.5): 2026.61
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 292.42
    ACD/KOC (pH 7.4): 2026.61
    Polar Surface Area: 56 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 265.7±5.0 cm3

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