ChemSpider 2D Image | (3aS,6aR)-5-(3,4-Difluorobenzyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one | C21H22F2N2O3

(3aS,6aR)-5-(3,4-Difluorobenzyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

  • Molecular FormulaC21H22F2N2O3
  • Average mass388.408 Da
  • Monoisotopic mass388.159851 Da
  • ChemSpider ID23040465

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aR)-5-(3,4-Difluorbenzyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-on [German] [ACD/IUPAC Name]
(3aS,6aR)-5-(3,4-Difluorobenzyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [ACD/IUPAC Name]
(3aS,6aR)-5-(3,4-Difluorobenzyl)-3-[2-(4-méthoxyphényl)éthyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]oxazol-2-one, 5-[(3,4-difluorophenyl)methyl]hexahydro-3-[2-(4-methoxyphenyl)ethyl]-, (3aS,6aR)- [ACD/Index Name]
(3aS*,6aR*)-5-(3,4-difluorobenzyl)-3-[2-(4-methoxyphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 3.45
ACD/KOC (pH 5.5): 24.21
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 134.56
ACD/KOC (pH 7.4): 945.02
Polar Surface Area: 42 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 301.6±3.0 cm3

Click to predict properties on the Chemicalize site


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