ChemSpider 2D Image | 2-Methyl 3-phenyl (2S,3S)-8-methyl-8-azabicyclo[3.2.1]octane-2,3-dicarboxylate | C17H21NO4

2-Methyl 3-phenyl (2S,3S)-8-methyl-8-azabicyclo[3.2.1]octane-2,3-dicarboxylate

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID23202611

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2S,3S)-8-Méthyl-8-azabicyclo[3.2.1]octane-2,3-dicarboxylate de 2-méthyle et de 3-phényle [French] [ACD/IUPAC Name]
2-Methyl 3-phenyl (2S,3S)-8-methyl-8-azabicyclo[3.2.1]octane-2,3-dicarboxylate [ACD/IUPAC Name]
2-Methyl-3-phenyl-(2S,3S)-8-methyl-8-azabicyclo[3.2.1]octan-2,3-dicarboxylat [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2,3-dicarboxylic acid, 8-methyl-, 2-methyl 3-phenyl ester, (2S,3S)- [ACD/Index Name]
8-Methyl-8-aza-bicyclo[3.2.1]octane-2,3-dicarboxylic acid 2-methyl ester 3-phenyl ester(cocaine)
Cocaine [USP] [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.49
Polar Surface Area: 56 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 254.8±3.0 cm3

Click to predict properties on the Chemicalize site


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