ChemSpider 2D Image | Methyl 8-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate | C27H29IN2O4

Methyl 8-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC27H29IN2O4
  • Average mass572.435 Da
  • Monoisotopic mass572.117188 Da
  • ChemSpider ID23198584

More details:

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

8-[4-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-3-(4-iodophényl)-8-azabicyclo[3.2.1]octane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[4-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)butyl]-3-(4-iodophenyl)-, methyl ester [ACD/Index Name]
Methyl 8-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Methyl-8-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butyl]-3-(4-iodphenyl)-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
(3S,5S)-methyl 3-(4-iodophenyl)-8-(4-(1,3-dioxoisoindolin-2-yl)butyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.6±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 136.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 10.02
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 70.77
Polar Surface Area: 67 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 387.1±3.0 cm3

Click to predict properties on the Chemicalize site


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