ChemSpider 2D Image | Methyl (1R,5S)-6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate | C16H19N3O5

Methyl (1R,5S)-6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate

  • Molecular FormulaC16H19N3O5
  • Average mass333.339 Da
  • Monoisotopic mass333.132477 Da
  • ChemSpider ID29213799

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-6-[4-(Méthoxycarbonyl)phényl]-8-méthyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
3,6,8-Triazabicyclo[3.2.1]octane-5-carboxylic acid, 6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-, methyl ester, (1R,5S)- [ACD/Index Name]
Methyl (1R,5S)-6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S)-6-[4-(methoxycarbonyl)phenyl]-8-methyl-4-oxo-3,6,8-triazabicyclo[3.2.1]octan-5-carboxylat [German] [ACD/IUPAC Name]
aplaminal

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

Density: 1.3±0.1 g/cm3
Boiling Point: 543.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.8±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 39.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 39.05
Polar Surface Area: 88 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 252.0±3.0 cm3

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