ChemSpider 2D Image | Dimethyl (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate | C24H28N2O4

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

  • Molecular FormulaC24H28N2O4
  • Average mass408.490 Da
  • Monoisotopic mass408.204895 Da
  • ChemSpider ID26993645

  • 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-méthyl-3-phénylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]imidazole-5,7-dicarboxylic acid, hexahydro-7-methyl-3-phenyl-1-(phenylmethyl)-, dimethyl ester, (3S,5S,7R,7aS)- [ACD/Index Name]
Dimethyl (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazol-5,7-dicarboxylat [German] [ACD/IUPAC Name]
(3S,5S,7R,7aS)-1-Benzyl-5,7-bis(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: 501.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 490.06
ACD/KOC (pH 5.5): 2888.42
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.73
ACD/KOC (pH 7.4): 3045.58
Polar Surface Area: 59 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 329.2±5.0 cm3

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