ChemSpider 2D Image | Methyl N-{5-fluoro-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl}-L-alaninate | C16H20FN3O4

Methyl N-{5-fluoro-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl}-L-alaninate

  • Molecular FormulaC16H20FN3O4
  • Average mass337.346 Da
  • Monoisotopic mass337.143799 Da
  • ChemSpider ID30673527

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanine, N-[5-fluoro-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl]-, methyl ester [ACD/Index Name]
Methyl N-{5-fluoro-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl}-L-alaninate [ACD/IUPAC Name]
Methyl-N-{5-fluor-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl}-L-alaninat [German] [ACD/IUPAC Name]
N-{5-Fluoro-2-[(1-pyrrolidinylcarbonyl)amino]benzoyl}-L-alaninate de méthyle [French] [ACD/IUPAC Name]
(S)-methyl 2-(5-fluoro-2-(pyrrolidine-1-carboxamido)benzamido)propanoate
1324848-12-5 [RN]
METHYL (2S)-2-({5-FLUORO-2-[(PYRROLIDINE-1-CARBONYL)AMINO]PHENYL}FORMAMIDO)PROPANOATE
methyl (2S)-2-[[5-fluoro-2-(pyrrolidine-1-carbonylamino)benzoyl]amino]propanoate
METHYL (2S)-2-{[5-FLUORO-2-(PYRROLIDINE-1-CARBONYLAMINO)PHENYL]FORMAMIDO}PROPANOATE

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.5±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.67
    ACD/KOC (pH 5.5): 163.33
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.66
    ACD/KOC (pH 7.4): 163.14
    Polar Surface Area: 88 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 256.3±3.0 cm3

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