ChemSpider 2D Image | (1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-ene-6-acetic acid | C12H19NO2

(1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-ene-6-acetic acid

  • Molecular FormulaC12H19NO2
  • Average mass209.285 Da
  • Monoisotopic mass209.141586 Da
  • ChemSpider ID68897553

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-ene-6-acetic acid
[(1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid [ACD/IUPAC Name]
[(1S,5R,6R)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]essigsäure [German] [ACD/IUPAC Name]
1138245-15-4 [RN]
Acide [(1S,5R,6R)-6-(aminométhyl)-3-éthylbicyclo[3.2.0]hept-3-én-6-yl]acétique [French] [ACD/IUPAC Name]
Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1S,5R,6R)- [ACD/Index Name]
2-((1S,5R,6R)-6-(AMINOMETHYL)-3-ETHYLBICYCLO[3.2.0]HEPT-3-EN-6-YL)ACETIC ACID
Enantiomer of Mirogabalin
MFCD31714103

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 357.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±6.0 kJ/mol
    Flash Point: 170.0±20.4 °C
    Index of Refraction: 1.527
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 189.4±3.0 cm3

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