ChemSpider 2D Image | 7-Methyl 5-(2-methyl-2-propanyl) (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate | C27H34N2O4

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

  • Molecular FormulaC27H34N2O4
  • Average mass450.570 Da
  • Monoisotopic mass450.251862 Da
  • ChemSpider ID26993649

  • 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 7-méthyle et de 5-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]imidazole-5,7-dicarboxylic acid, hexahydro-7-methyl-3-phenyl-1-(phenylmethyl)-, 5-(1,1-dimethylethyl) 7-methyl ester, (3S,5S,7R,7aS)- [ACD/Index Name]
7-Methyl 5-(2-methyl-2-propanyl) (3S,5S,7R,7aS)-1-benzyl-7-methyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate [ACD/IUPAC Name]
7-Methyl-5-(2-methyl-2-propanyl)-(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-t-butoxycarbonyl-7-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: 528.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3535.27
ACD/KOC (pH 5.5): 11883.49
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3727.20
ACD/KOC (pH 7.4): 12528.65
Polar Surface Area: 59 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 378.0±5.0 cm3

Click to predict properties on the Chemicalize site


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