ChemSpider 2D Image | ({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-1-yl]carbamoyl}oxy)acetic acid | C21H23N3O7

({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)acetic acid

  • Molecular FormulaC21H23N3O7
  • Average mass429.423 Da
  • Monoisotopic mass429.153595 Da
  • ChemSpider ID28533634

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)acetic acid [ACD/IUPAC Name]
({[(1r,7r)-4-(4-Acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[[[2-[4-(acetylamino)phenyl]octahydro-1,3-dioxo-4,7-ethano-4H-isoindol-4-yl]amino]carbonyl]oxy]- [ACD/Index Name]
Acide ({[(1r,7r)-4-(4-acétamidophényl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undéc-1-yl]carbamoyl}oxy)acétique [French] [ACD/IUPAC Name]
{[(1r,7r)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0(2,6)]undec-1-yl]carbamoyloxy}acetic acid
  • Miscellaneous

    • Chemical Class:

      A dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. ChEBI CHEBI:71523

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

Density: 1.5±0.1 g/cm3
Boiling Point: 812.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 444.9±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 290.2±5.0 cm3

Click to predict properties on the Chemicalize site


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