ChemSpider 2D Image | (1R,2R,3S,5R)-4-Benzoyl-3-(~2~H)hydroxy-8-(~2~H_2_)methyl(1,2,3,4,5-~2~H_5_)-8-azabicyclo[3.2.1]octane-2-carboxylic acid | C16H11D8NO4

(1R,2R,3S,5R)-4-Benzoyl-3-(2H)hydroxy-8-(2H2)methyl(1,2,3,4,5-2H5)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

  • Molecular FormulaC16H11D8NO4
  • Average mass297.376 Da
  • Monoisotopic mass297.181610 Da
  • ChemSpider ID128733826

  • defined stereocentres - 4 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,2R,3S,5R)-4-Benzoyl-3-(2H)hydroxy-8-(2H2)methyl(1,2,3,4,5-2H5)-8-azabicyclo[3.2.1]octan-2-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,3S,5R)-4-Benzoyl-3-(2H)hydroxy-8-(2H2)methyl(1,2,3,4,5-2H5)-8-azabicyclo[3.2.1]octane-2-carboxylic acid [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-1,2,3,4,5-d5-2-carboxylic acid, 4-benzoyl-3-(hydroxy-d)-8-(methyl-d2)-, (1R,2R,3S,5R)- [ACD/Index Name]
Acide (1R,2R,3S,5R)-4-benzoyl-3-(2H)hydroxy-8-(2H2)méthyl(1,2,3,4,5-2H5)-8-azabicyclo[3.2.1]octane-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 264.8±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 220.3±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement