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Search term: O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1)c1ccccc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | [(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate | C22H25NO2

[(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID26329295

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3-endo)-8-(2-Phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl benzoate [ACD/IUPAC Name]
(3-endo)-8-(2-Phenylethyl)-8-azabicyclo[3.2.1]oct-3-yl-benzoat [German] [ACD/IUPAC Name]
[(1r,5s)-8-Phenethyl-8-Azabicyclo[3.2.1]octan-3-Yl] Benzoate
8-Azabicyclo[3.2.1]octan-3-ol, 8-(2-phenylethyl)-, benzoate (ester), (3-endo) [ACD/Index Name]
Benzoate de (3-endo)-8-(2-phényléthyl)-8-azabicyclo[3.2.1]oct-3-yle [French] [ACD/IUPAC Name]
V37

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 145.7±17.6 °C
Index of Refraction: 1.608
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 10.26
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 8.89
ACD/KOC (pH 7.4): 29.83
Polar Surface Area: 30 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 287.3±5.0 cm3

Click to predict properties on the Chemicalize site


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