ChemSpider 2D Image | 1-Ethyl 4-[(3R,6R)-8-methyl-6-{[(2E)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl] 2-methylenesuccinate | C20H29NO6

1-Ethyl 4-[(3R,6R)-8-methyl-6-{[(2E)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl] 2-methylenesuccinate

  • Molecular FormulaC20H29NO6
  • Average mass379.447 Da
  • Monoisotopic mass379.199493 Da
  • ChemSpider ID114545113

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

1-Ethyl 4-[(3R,6R)-8-methyl-6-{[(2E)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl] 2-methylenesuccinate [ACD/IUPAC Name]
1-Ethyl-4-[(3R,6R)-8-methyl-6-{[(2E)-2-methyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yl]-2-methylensuccinat [German] [ACD/IUPAC Name]
2-Méthylènesuccinate de 1-éthyle et de 4-[(3R,6R)-8-méthyl-6-{[(2E)-2-méthyl-2-butenoyl]oxy}-8-azabicyclo[3.2.1]oct-3-yle] [French] [ACD/IUPAC Name]
Butanedioic acid, 2-methylene-, 1-ethyl 4-[(3R,6R)-8-methyl-6-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-8-azabicyclo[3.2.1]oct-3-yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.03
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 44.72
ACD/KOC (pH 7.4): 355.14
Polar Surface Area: 82 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 326.1±5.0 cm3

Click to predict properties on the Chemicalize site


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