ChemSpider 2D Image | 2-Methyl-2-propanyl (3S,5S,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate | C26H31N3O2

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

  • Molecular FormulaC26H31N3O2
  • Average mass417.543 Da
  • Monoisotopic mass417.241638 Da
  • ChemSpider ID26993651

  • 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 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]imidazole-5-carboxylic acid, 7-cyanohexahydro-7-methyl-3-phenyl-1-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,5S,7R,7aS)- [ACD/Index Name]
2-Methyl-2-propanyl (3S,5S,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(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-5-t-butoxycarbonyl-7-cyano-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: 533.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1746.19
ACD/KOC (pH 5.5): 7265.22
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1760.76
ACD/KOC (pH 7.4): 7325.81
Polar Surface Area: 57 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 352.6±5.0 cm3

Click to predict properties on the Chemicalize site


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