ChemSpider 2D Image | Bis(2-methyl-2-propanyl) (3R,5R,7S,7aR)-1-benzyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate | C29H38N2O4

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

  • Molecular FormulaC29H38N2O4
  • Average mass478.623 Da
  • Monoisotopic mass478.283173 Da
  • ChemSpider ID26993654

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5R,7S,7aR)-1-Benzyl-3-phénylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a]imidazole-5,7-dicarboxylic acid, hexahydro-3-phenyl-1-(phenylmethyl)-, bis(1,1-dimethylethyl) ester, (3R,5R,7S,7aR)- [ACD/Index Name]
Bis(2-methyl-2-propanyl) (3R,5R,7S,7aR)-1-benzyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(3R,5R,7S,7aR)-1-benzyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazol-5,7-dicarboxylat [German] [ACD/IUPAC Name]
(3R,5R,7S,7aR)-1-Benzyl-5,7-bis(t-butoxycarbonyl)-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: 551.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11147.31
ACD/KOC (pH 5.5): 27066.18
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11707.04
ACD/KOC (pH 7.4): 28425.22
Polar Surface Area: 59 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 410.8±5.0 cm3

Click to predict properties on the Chemicalize site


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