ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-(2-hydroxyethyl)-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate | C32H35N3O5

Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-(2-hydroxyethyl)-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate

  • Molecular FormulaC32H35N3O5
  • Average mass541.637 Da
  • Monoisotopic mass541.257690 Da
  • ChemSpider ID2497654

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3bR,4R,6aR)-5-Benzoyl-4-benzyl-1-(2-hydroxyéthyl)-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclopenta[1,2-b:3,4-c']dipyrrole-4-carboxylic acid, 5-benzoyl-3b,4,5,6,6a,7-hexahydro-1-(2-hydroxyethyl)-4-(phenylmethyl)-2-(1-pyrrolidinylcarbonyl)-, methyl ester, (3bR,4R,6aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-1-(2-hydroxyethyl)-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate [ACD/IUPAC Name]
Methyl-(3bR,4R,6aR)-5-benzoyl-4-benzyl-1-(2-hydroxyethyl)-2-(1-pyrrolidinylcarbonyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrol-4-carboxylat [German] [ACD/IUPAC Name]

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

CMLD1_000321 [DBID]
NCGC00074496-01 [DBID]
SDCCGMLS-0091009.P001 [DBID]
UPCMLD02ASTW001040 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 404.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 151.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.13
ACD/KOC (pH 5.5): 573.50
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.13
ACD/KOC (pH 7.4): 573.50
Polar Surface Area: 92 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 408.3±7.0 cm3

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