ChemSpider 2D Image | Methyl (1R,5S)-8-methyl-4-oxo-6-[4-(trifluoromethyl)phenyl]-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate | C15H16F3N3O3

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

  • Molecular FormulaC15H16F3N3O3
  • Average mass343.301 Da
  • Monoisotopic mass343.114380 Da
  • ChemSpider ID21447279
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,5S)-8-Méthyl-4-oxo-6-[4-(trifluorométhyl)phényl]-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, 8-methyl-4-oxo-6-[4-(trifluoromethyl)phenyl]-, methyl ester, (1R,5S)- [ACD/Index Name]
Methyl (1R,5S)-8-methyl-4-oxo-6-[4-(trifluoromethyl)phenyl]-3,6,8-triazabicyclo[3.2.1]octane-5-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S)-8-methyl-4-oxo-6-[4-(trifluormethyl)phenyl]-3,6,8-triazabicyclo[3.2.1]octan-5-carboxylat [German] [ACD/IUPAC Name]
UPENNABS004
ZL_006

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.0±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.78
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.80
ACD/KOC (pH 7.4): 106.89
Polar Surface Area: 62 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 247.7±3.0 cm3

Click to predict properties on the Chemicalize site






Advertisement