ChemSpider 2D Image | (3S)-N-[(1R,2S)-1-[(2R,4R)-4-(Benzyloxy)-2-pyrrolidinyl]-3-(3,5-difluorophenyl)-1-hydroxy-2-propanyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide | C27H33F2N3O4

(3S)-N-[(1R,2S)-1-[(2R,4R)-4-(Benzyloxy)-2-pyrrolidinyl]-3-(3,5-difluorophenyl)-1-hydroxy-2-propanyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC27H33F2N3O4
  • Average mass501.565 Da
  • Monoisotopic mass501.243927 Da
  • ChemSpider ID23323535

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-N-[(1R,2S)-1-[(2R,4R)-4-(Benzyloxy)-2-pyrrolidinyl]-3-(3,5-difluorophenyl)-1-hydroxy-2-propanyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S)-N-[(1R,2S)-1-[(2R,4R)-4-(Benzyloxy)-2-pyrrolidinyl]-3-(3,5-difluorophényl)-1-hydroxy-2-propanyl]-1-éthyl-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-[(1R,2S)-1-[(2R,4R)-4-(Benzyloxy)-2-pyrrolidinyl]-3-(3,5-difluorphenyl)-1-hydroxy-2-propanyl]-1-ethyl-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S)-N-[(1R,2S)-1-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
3-Pyrrolidinecarboxamide, N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(2R,4R)-4-(phenylmethoxy)-2-pyrrolidinyl]ethyl]-1-ethyl-5-oxo-, (3S)- [ACD/Index Name]
(S)-N-((1R,2S)-1-((2R,4R)-4-(benzyloxy)pyrrolidin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-1-ethyl-5-oxopyrrolidine-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.6±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 131.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.54
Polar Surface Area: 91 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 387.1±5.0 cm3

Click to predict properties on the Chemicalize site


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