ChemSpider 2D Image | Methyl ({[(1R,2R,6R,7R)-4-(4-aminophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-1-yl]carbamoyl}oxy)acetate | C20H23N3O6

Methyl ({[(1R,2R,6R,7R)-4-(4-aminophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)acetate

  • Molecular FormulaC20H23N3O6
  • Average mass401.413 Da
  • Monoisotopic mass401.158691 Da
  • ChemSpider ID26328339
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

({[(1R,2R,6R,7R)-4-(4-Aminophényl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undéc-1-yl]carbamoyl}oxy)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[[[(3aR,7aR)-2-(4-aminophenyl)octahydro-1,3-dioxo-4,7-ethano-4H-isoindol-4-yl]amino]carbonyl]oxy]-, methyl ester [ACD/Index Name]
Methyl ({[(1R,2R,6R,7R)-4-(4-aminophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)acetate [ACD/IUPAC Name]
Methyl-({[(1R,2R,6R,7R)-4-(4-aminophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-1-yl]carbamoyl}oxy)acetat [German] [ACD/IUPAC Name]
Methyl ({[(3ar,4r,7r,7ar)-2-(4-Aminophenyl)-1,3-Dioxooctahydro-4h-4,7-Ethanoisoindol-4-Yl]carbamoyl}oxy)acetate
O2W

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 689.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.86
ACD/KOC (pH 5.5): 70.91
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 81.62
Polar Surface Area: 128 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 282.0±5.0 cm3

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