ChemSpider 2D Image | 1-{O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-threonyl}-4,4-difluoro-3-pyrrolidinecarboxylic acid | C31H30F2N2O6

1-{O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-threonyl}-4,4-difluoro-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC31H30F2N2O6
  • Average mass564.576 Da
  • Monoisotopic mass564.207214 Da
  • ChemSpider ID65648595

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1-{O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-threonyl}-4,4-difluor-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-{O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-threonyl}-4,4-difluoro-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[(2R,3S)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-1-oxo-3-(phenylmethoxy)butyl]-4,4-difluoro- [ACD/Index Name]
Acide 1-{O-benzyl-N-[(9H-fluorén-9-ylméthoxy)carbonyl]-D-thréonyl}-4,4-difluoro-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
1-[(2R,3S)-3-(benzyloxy)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoyl]-4,4-difluoropyrrolidine-3-carboxylic acid
2171452-51-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 764.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 145.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 18.27
ACD/KOC (pH 5.5): 51.37
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 4.10
Polar Surface Area: 105 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 408.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement