ChemSpider 2D Image | (~2~H_5_)Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-(~2~H_3_)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C18H15D8NO4

(2H5)Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC18H15D8NO4
  • Average mass325.429 Da
  • Monoisotopic mass325.212921 Da
  • ChemSpider ID32675195

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2H5)Ethyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
(2H5)Ethyl-(1R,2R,3S,5S)-3-(benzoyloxy)-8-(2H3)methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-(2H3)méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de (2H5)éthyle [French] [ACD/IUPAC Name]
152521-09-0 [RN]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-(methyl-d3)-, ethyl-d5 ester, (1R,2R,3S,5S)- [ACD/Index Name]
1,1,2,2,2-pentadeuterioethyl (1S,3S,4R,5R)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
BENZOYLECGONINE ETHYL ESTER-D8
Cocaethylene-D8 (Benzoylethylecgonine-D8) 0.1 mg/ml in Acetonitrile

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

Density: 1.2±0.1 g/cm3
Boiling Point: 408.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.0±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.31
ACD/KOC (pH 7.4): 28.05
Polar Surface Area: 56 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 264.3±5.0 cm3

Click to predict properties on the Chemicalize site


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