ChemSpider 2D Image | Ethyl (3aR,6aR)-1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate | C16H22N2O2

Ethyl (3aR,6aR)-1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID30990048

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,6aR)-1-Benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (3aR,6aR)-1-benzylhexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxylate [ACD/IUPAC Name]
Ethyl-(3aR,6aR)-1-benzylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-carboxylat [German] [ACD/IUPAC Name]
Pyrrolo[3,4-b]pyrrole-5(1H)-carboxylic acid, hexahydro-1-(phenylmethyl)-, ethyl ester, (3aR,6aR)- [ACD/Index Name]
[894853-99-7] [RN]
894853-99-7 [RN]
cis-1-Benzyl-5-ethoxycarbonylhexahydropyrrolo[3,4-b]pyrrole
MFCD27500635 [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: 376.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.6±23.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 2.64
    ACD/KOC (pH 7.4): 27.51
    Polar Surface Area: 33 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 237.5±3.0 cm3

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