ChemSpider 2D Image | 1-Benzyl 8-methyl (3aS,4S,9bS)-4-(3-hydroxypropyl)-5-(trifluoroacetyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate | C26H27F3N2O6

1-Benzyl 8-methyl (3aS,4S,9bS)-4-(3-hydroxypropyl)-5-(trifluoroacetyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate

  • Molecular FormulaC26H27F3N2O6
  • Average mass520.498 Da
  • Monoisotopic mass520.182129 Da
  • ChemSpider ID9584706

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,4S,9bS)-4-(3-Hydroxypropyl)-5-(2,2,2-trifluoroacétyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoléine-1,8-dicarboxylate de 1-benzyle et de 8-méthyle [French] [ACD/IUPAC Name]
1-Benzyl 8-methyl (3aS,4S,9bS)-4-(3-hydroxypropyl)-5-(trifluoroacetyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-1,8-dicarboxylate [ACD/IUPAC Name]
1-Benzyl-8-methyl-(3aS,4S,9bS)-4-(3-hydroxypropyl)-5-(trifluoracetyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]chinolin-1,8-dicarboxylat [German] [ACD/IUPAC Name]
1H-Pyrrolo[3,2-c]quinoline-1,8-dicarboxylic acid, 2,3,3a,4,5,9b-hexahydro-4-(3-hydroxypropyl)-5-(2,2,2-trifluoroacetyl)-, 8-methyl 1-(phenylmethyl) ester, (3aS,4S,9bS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 956.82
ACD/KOC (pH 5.5): 4734.54
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 956.82
ACD/KOC (pH 7.4): 4734.54
Polar Surface Area: 96 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 388.1±3.0 cm3

Click to predict properties on the Chemicalize site


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