ChemSpider 2D Image | 2-Methyl-2-propanyl (1S,5R)-1-(4-methylphenyl)-4-oxo(5,6,6-~2~H_3_)-3-azabicyclo[3.1.0]hexane-3-carboxylate | C17H18D3NO3

2-Methyl-2-propanyl (1S,5R)-1-(4-methylphenyl)-4-oxo(5,6,6-2H3)-3-azabicyclo[3.1.0]hexane-3-carboxylate

  • Molecular FormulaC17H18D3NO3
  • Average mass290.372 Da
  • Monoisotopic mass290.170959 Da
  • ChemSpider ID17278220

  • 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-Méthylphényl)-4-oxo(5,6,6-2H3)-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-methylphenyl)-4-oxo(5,6,6-2H3)-3-azabicyclo[3.1.0]hexane-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1S,5R)-1-(4-methylphenyl)-4-oxo(5,6,6-2H3)-3-azabicyclo[3.1.0]hexan-3-carboxylat [German] [ACD/IUPAC Name]
3-Azabicyclo[3.1.0]hexane-1,6,6-d3-3-carboxylic acid, 5-(4-methylphenyl)-2-oxo-, 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: 437.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±25.7 °C
Index of Refraction: 1.578
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.56
ACD/KOC (pH 5.5): 1119.15
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.56
ACD/KOC (pH 7.4): 1119.15
Polar Surface Area: 47 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 237.4±3.0 cm3

Click to predict properties on the Chemicalize site


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