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Search term: PLCDITAKLXTZNC-GUBZILKMSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | (3S,5S)-5-{[(2S)-2-Cyano-1-pyrrolidinyl]carbonyl}-N-methyl-3-pyrrolidinecarboxamide | C12H18N4O2

(3S,5S)-5-{[(2S)-2-Cyano-1-pyrrolidinyl]carbonyl}-N-methyl-3-pyrrolidinecarboxamide

  • Molecular FormulaC12H18N4O2
  • Average mass250.297 Da
  • Monoisotopic mass250.142975 Da
  • ChemSpider ID23291657
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,5S)-5-{[(2S)-2-Cyan-1-pyrrolidinyl]carbonyl}-N-methyl-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S,5S)-5-{[(2S)-2-Cyano-1-pyrrolidinyl]carbonyl}-N-methyl-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S,5S)-5-{[(2S)-2-Cyano-1-pyrrolidinyl]carbonyl}-N-méthyl-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(3S,5S)-5-{[(2S)-2-cyanopyrrolidin-1-yl]carbonyl}-N-methylpyrrolidine-3-carboxamide
3-Pyrrolidinecarboxamide, 5-[[(2S)-2-cyano-1-pyrrolidinyl]carbonyl]-N-methyl-, (3S,5S)- [ACD/Index Name]
CHEMBL391559

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 580.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.35
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 201.0±5.0 cm3

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