ChemSpider 2D Image | (1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenyl(3,3-~2~H_2_)propanoate | C17H21D2NO3

(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenyl(3,3-2H2)propanoate

  • Molecular FormulaC17H21D2NO3
  • Average mass291.382 Da
  • Monoisotopic mass291.180359 Da
  • ChemSpider ID9099517

  • defined stereocentres - 2 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenyl(3,3-2H2)propanoate [ACD/IUPAC Name]
(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl-3-hydroxy-2-phenyl(3,3-2H2)propanoat [German] [ACD/IUPAC Name]
3-Hydroxy-2-phényl(3,3-2H2)propanoate de (1R,5S)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(hydroxymethyl-d2)-, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 429.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 242.4±5.0 cm3

Click to predict properties on the Chemicalize site


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