ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,5R)-1-(4-cyanophenyl)(4,4,5,6,6-~2~H_5_)-3-azabicyclo[3.1.0]hexane-3-carboxylate | C17H15D5N2O2

2-Methyl-2-propanyl (1S,5R)-1-(4-cyanophenyl)(4,4,5,6,6-2H5)-3-azabicyclo[3.1.0]hexane-3-carboxylate

  • Molecular FormulaC17H15D5N2O2
  • Average mass289.384 Da
  • Monoisotopic mass289.183868 Da
  • ChemSpider ID17278223

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,5R)-1-(4-Cyanophényl)(4,4,5,6,6-2H5)-3-azabicyclo[3.1.0]hexane-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1S,5R)-1-(4-cyanophenyl)(4,4,5,6,6-2H5)-3-azabicyclo[3.1.0]hexane-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1S,5R)-1-(4-cyanphenyl)(4,4,5,6,6-2H5)-3-azabicyclo[3.1.0]hexan-3-carboxylat [German] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-1,2,2,6,6-d5-3-carboxylic acid, 5-(4-cyanophenyl)-, 1,1-dimethylethyl ester, (1R,5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.0±26.8 °C
Index of Refraction: 1.583
Molar Refractivity: 79.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.38
ACD/KOC (pH 5.5): 1540.73
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.38
ACD/KOC (pH 7.4): 1540.73
Polar Surface Area: 53 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 237.2±5.0 cm3

Click to predict properties on the Chemicalize site


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