ChemSpider 2D Image | Methyl (3S)-3-[bis(4-iodophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C23H25I2NO3

Methyl (3S)-3-[bis(4-iodophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC23H25I2NO3
  • Average mass617.258 Da
  • Monoisotopic mass616.992371 Da
  • ChemSpider ID23205572

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(3S)-3-[Bis(4-iodophényl)méthoxy]-8-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-[bis(4-iodophenyl)methoxy]-8-methyl-, methyl ester, (3S)- [ACD/Index Name]
Methyl (3S)-3-[bis(4-iodophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-(3S)-3-[bis(4-iodphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(S)-3-[Bis-(4-iodo-phenyl)-methoxy]-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL420333/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 558.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.677
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 36.78
ACD/KOC (pH 5.5): 64.03
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 561.81
ACD/KOC (pH 7.4): 978.13
Polar Surface Area: 39 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 349.4±5.0 cm3

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