ChemSpider 2D Image | Methyl (2S,3S)-8-methyl-3-{4-[(1Z)-1-propen-1-yl]phenyl}-8-azabicyclo[3.2.1]octane-2-carboxylate | C19H25NO2

Methyl (2S,3S)-8-methyl-3-{4-[(1Z)-1-propen-1-yl]phenyl}-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID24685386

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,3S)-8-Méthyl-3-{4-[(1Z)-1-propén-1-yl]phényl}-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-methyl-3-[4-[(1Z)-1-propen-1-yl]phenyl]-, methyl ester, (2S,3S)- [ACD/Index Name]
Methyl (2S,3S)-8-methyl-3-{4-[(1Z)-1-propen-1-yl]phenyl}-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3S)-8-methyl-3-{4-[(1Z)-1-propen-1-yl]phenyl}-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
CHEMBL435341
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435341/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 132.3±19.6 °C
Index of Refraction: 1.563
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 10.08
Polar Surface Area: 30 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 276.8±3.0 cm3

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