ChemSpider 2D Image | (3-endo)-8-[(2R)-2-Hydroxy-2-phenylethyl]-8-azabicyclo[3.2.1]oct-3-yl benzoate | C22H25NO3

(3-endo)-8-[(2R)-2-Hydroxy-2-phenylethyl]-8-azabicyclo[3.2.1]oct-3-yl benzoate

  • Molecular FormulaC22H25NO3
  • Average mass351.439 Da
  • Monoisotopic mass351.183441 Da
  • ChemSpider ID26329293
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3-endo)-8-[(2R)-2-Hydroxy-2-phenylethyl]-8-azabicyclo[3.2.1]oct-3-yl benzoate [ACD/IUPAC Name]
(3-endo)-8-[(2R)-2-Hydroxy-2-phenylethyl]-8-azabicyclo[3.2.1]oct-3-yl-benzoat [German] [ACD/IUPAC Name]
[(1s,5r)-8-[(2r)-2-Hydroxy-2-Phenyl-Ethyl]-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
8-Azabicyclo[3.2.1]octane-8-ethanol, 3-(benzoyloxy)-α-phenyl-, (αR,3-endo)- [ACD/Index Name]
Benzoate de (3-endo)-8-[(2R)-2-hydroxy-2-phényléthyl]-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
10.1016/j.bmcl.2011.12.008
V11

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 257.7±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.32
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 36.22
Polar Surface Area: 50 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 285.3±5.0 cm3

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