ChemSpider 2D Image | Methyl (2S,3S,5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate | C15H18INO2

Methyl (2S,3S,5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC15H18INO2
  • Average mass371.213 Da
  • Monoisotopic mass371.038208 Da
  • ChemSpider ID28941569
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2S,3S,5R)-3-(4-Iodophényl)-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-iodophenyl)-, methyl ester, (2S,3S,5R)- [ACD/Index Name]
Methyl (2S,3S,5R)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3S,5R)-3-(4-iodphenyl)-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
10.1021/jm00034a021

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 412.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.3±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 38 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 242.9±3.0 cm3

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