ChemSpider 2D Image | 2-Methyl-2-propanyl (1R,2S,3S,4R,5S)-3-hydroxy-4-iodo-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C13H22INO3

2-Methyl-2-propanyl (1R,2S,3S,4R,5S)-3-hydroxy-4-iodo-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC13H22INO3
  • Average mass367.223 Da
  • Monoisotopic mass367.064423 Da
  • ChemSpider ID30651995

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2S,3S,4R,5S)-3-Hydroxy-4-iodo-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1R,2S,3S,4R,5S)-3-hydroxy-4-iodo-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1R,2S,3S,4R,5S)-3-hydroxy-4-iod-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-4-iodo-8-methyl-, 1,1-dimethylethyl ester, (1R,2S,3S,4R,5S)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 407.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 200.0±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): -0.52
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): 3.02
ACD/KOC (pH 7.4): 45.75
Polar Surface Area: 50 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 236.4±5.0 cm3

Click to predict properties on the Chemicalize site


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