ChemSpider 2D Image | (2S)-2-Benzyl-4-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]-4-oxobutanoic acid | C19H25NO3

(2S)-2-Benzyl-4-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]-4-oxobutanoic acid

  • Molecular FormulaC19H25NO3
  • Average mass315.407 Da
  • Monoisotopic mass315.183441 Da
  • ChemSpider ID58985185

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-Benzyl-4-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-Benzyl-4-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]-4-oxobutansäure [German] [ACD/IUPAC Name]
2H-Isoindole-2-butanoic acid, octahydro-γ-oxo-α-(phenylmethyl)-, (αS,3aR,7aR)- [ACD/Index Name]
Acide (2S)-2-benzyl-4-[(3aR,7aR)-octahydro-2H-isoindol-2-yl]-4-oxobutanoïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 268.0±28.2 °C
Index of Refraction: 1.567
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 154.19
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.52
Polar Surface Area: 58 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 268.2±3.0 cm3

Click to predict properties on the Chemicalize site


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