ChemSpider 2D Image | Methyl (3S,5S,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate | C23H25N3O2

Methyl (3S,5S,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate

  • Molecular FormulaC23H25N3O2
  • Average mass375.464 Da
  • Monoisotopic mass375.194672 Da
  • ChemSpider ID26993647

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,5S,7R,7aS)-1-Benzyl-7-cyano-7-méthyl-3-phénylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]imidazole-5-carboxylic acid, 7-cyanohexahydro-7-methyl-3-phenyl-1-(phenylmethyl)-, methyl ester, (3S,5S,7R,7aS)- [ACD/Index Name]
Methyl (3S,5S,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate [ACD/IUPAC Name]
Methyl-(3S,5S,7R,7aS)-1-benzyl-7-cyan-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazol-5-carboxylat [German] [ACD/IUPAC Name]
(3S,5S,7R,7aS)-1-Benzyl-7-cyano-5-methoxycarbonyl-7-methyl-3-phenylhexahydropyrrolo[1,2-a]imidazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 432.21
ACD/KOC (pH 5.5): 2674.22
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.83
ACD/KOC (pH 7.4): 2696.57
Polar Surface Area: 57 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 303.8±5.0 cm3

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