ChemSpider 2D Image | (3aS,6aR)-5-(1-Ethyl-4-piperidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one | C21H30FN3O2

(3aS,6aR)-5-(1-Ethyl-4-piperidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

  • Molecular FormulaC21H30FN3O2
  • Average mass375.480 Da
  • Monoisotopic mass375.232208 Da
  • ChemSpider ID22835765

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aS,6aR)-5-(1-Ethyl-4-piperidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [ACD/IUPAC Name]
(3aS,6aR)-5-(1-Éthyl-4-pipéridinyl)-3-[3-(4-fluorophényl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one [French] [ACD/IUPAC Name]
(3aS,6aR)-5-(1-Ethyl-4-piperidinyl)-3-[3-(4-fluorphenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-on [German] [ACD/IUPAC Name]
2H-Pyrrolo[3,4-d]oxazol-2-one, 5-(1-ethyl-4-piperidinyl)-3-[3-(4-fluorophenyl)propyl]hexahydro-, (3aS,6aR)- [ACD/Index Name]
(3aS*,6aR*)-5-(1-ethyl-4-piperidinyl)-3-[3-(4-fluorophenyl)propyl]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: 1.2±0.1 g/cm3
Boiling Point: 538.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.5±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 8.42
Polar Surface Area: 36 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 320.3±3.0 cm3

Click to predict properties on the Chemicalize site


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