ChemSpider 2D Image | Ethyl (1R,5S)-7-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-9-azabicyclo[3.3.1]nonane-3-carboxylate | C16H28N2O4

Ethyl (1R,5S)-7-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-9-azabicyclo[3.3.1]nonane-3-carboxylate

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID81424343

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1R,5S)-7-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)-9-azabicyclo[3.3.1]nonane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
9-Azabicyclo[3.3.1]nonane-3-carboxylic acid, 7-[[(1,1-dimethylethoxy)carbonyl]amino]-, ethyl ester, (1R,5S)- [ACD/Index Name]
Ethyl (1R,5S)-7-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-9-azabicyclo[3.3.1]nonane-3-carboxylate [ACD/IUPAC Name]
Ethyl-(1R,5S)-7-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-9-azabicyclo[3.3.1]nonan-3-carboxylat [German] [ACD/IUPAC Name]
Ethyl 7-(tert-boc-amino)-9-azabicyclo[3.3.1]nonane-3-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 423.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.0±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.02
Polar Surface Area: 77 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 279.2±5.0 cm3

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