ChemSpider 2D Image | 4-[({[(1S,3S,4R)-3-(Dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyl}oxy)methyl]benzoic acid | C20H26N2O5

4-[({[(1S,3S,4R)-3-(Dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyl}oxy)methyl]benzoic acid

  • Molecular FormulaC20H26N2O5
  • Average mass374.431 Da
  • Monoisotopic mass374.184174 Da
  • ChemSpider ID28533640

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-[({[(1S,3S,4R)-3-(Dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyl}oxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[({[(1S,3S,4R)-3-(Dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyl}oxy)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[({[(1S,3S,4R)-3-(diméthylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyl}oxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[[(3S)-3-[(dimethylamino)carbonyl]bicyclo[2.2.2]oct-1-yl]amino]carbonyl]oxy]methyl]- [ACD/Index Name]
4-({[(1S,3S,4R)-3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl]carbamoyloxy}methyl)benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 594.7±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.5±29.8 °C
Index of Refraction: 1.593
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 28.58
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 291.1±5.0 cm3

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