ChemSpider 2D Image | (3aS,6aR)-5-(4,6-Dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one | C19H21FN4O2

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

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID22864525
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3aS,6aR)-5-(4,6-Dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [ACD/IUPAC Name]
(3aS,6aR)-5-(4,6-Diméthyl-2-pyrimidinyl)-3-[2-(4-fluorophényl)éthyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [French] [ACD/IUPAC Name]
(3aS,6aR)-5-(4,6-Dimethyl-2-pyrimidinyl)-3-[2-(4-fluorphenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-on [German] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]oxazol-2-one, 5-(4,6-dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-, (3aS,6aR)- [ACD/Index Name]
(3aS*,6aR*)-5-(4,6-dimethyl-2-pyrimidinyl)-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.3±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 43.03
ACD/KOC (pH 5.5): 320.98
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 214.14
ACD/KOC (pH 7.4): 1597.39
Polar Surface Area: 59 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 278.3±3.0 cm3

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