ChemSpider 2D Image | Methyl (1R,2R,3S,5S)-3-[(3-hydroxybenzoyl)oxy]-8-(~2~H_3_)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C17H18D3NO5

Methyl (1R,2R,3S,5S)-3-[(3-hydroxybenzoyl)oxy]-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC17H18D3NO5
  • Average mass322.371 Da
  • Monoisotopic mass322.160797 Da
  • ChemSpider ID8671471

  • defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,2R,3S,5S)-3-[(3-Hydroxybenzoyl)oxy]-8-(2H3)méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-[(3-hydroxybenzoyl)oxy]-8-(methyl-d3)-, methyl ester, (1R,2R,3S,5S)- [ACD/Index Name]
Methyl (1R,2R,3S,5S)-3-[(3-hydroxybenzoyl)oxy]-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2R,3S,5S)-3-[(3-hydroxybenzoyl)oxy]-8-(2H3)methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
253775-19-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 459.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 231.9±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 82.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 24.98
Polar Surface Area: 76 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 245.0±5.0 cm3

Click to predict properties on the Chemicalize site


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