ChemSpider 2D Image | Methyl 6-[3-(ethoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate | C17H21N3O5

Methyl 6-[3-(ethoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

  • Molecular FormulaC17H21N3O5
  • Average mass347.366 Da
  • Monoisotopic mass347.148132 Da
  • ChemSpider ID21447280

More details:

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

3,6,8-Triazabicyclo[3.2.1]octane-5-carboxylic acid, 6-[3-(ethoxycarbonyl)phenyl]-8-methyl-4-oxo-, methyl ester [ACD/Index Name]
6-[3-(Éthoxycarbonyl)phényl]-8-méthyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-[3-(ethoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate [ACD/IUPAC Name]
Methyl-6-[3-(ethoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octan-5-carboxylat [German] [ACD/IUPAC Name]
UPENNABS003
ZL_003

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

Density: 1.3±0.1 g/cm3
Boiling Point: 551.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.66
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.74
Polar Surface Area: 88 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 268.6±3.0 cm3

Click to predict properties on the Chemicalize site


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