ChemSpider 2D Image | (2S)-1-{N-[(1R,3S,5S)-3-Hydroxyadamantan-1-yl]glycyl}-2-pyrrolidinecarbonitrile | C17H25N3O2

(2S)-1-{N-[(1R,3S,5S)-3-Hydroxyadamantan-1-yl]glycyl}-2-pyrrolidinecarbonitrile

  • Molecular FormulaC17H25N3O2
  • Average mass303.399 Da
  • Monoisotopic mass303.194672 Da
  • ChemSpider ID32699848

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-1-{N-[(1R,3S,5S)-3-Hydroxyadamantan-1-yl]glycyl}-2-pyrrolidincarbonitril [German] [ACD/IUPAC Name]
(2S)-1-{N-[(1R,3S,5S)-3-Hydroxyadamantan-1-yl]glycyl}-2-pyrrolidinecarbonitrile [ACD/IUPAC Name]
(2S)-1-{N-[(1R,3S,5S)-3-Hydroxyadamantan-1-yl]glycyl}-2-pyrrolidinecarbonitrile [French] [ACD/IUPAC Name]
2-Pyrrolidinecarbonitrile, 1-[2-[[(1R,3S,5S)-3-hydroxytricyclo[3.3.1.13,7]dec-1-yl]amino]acetyl]-, (2S)- [ACD/Index Name]
274901-16-5 [RN]
MFCD08275142 [MDL number]
Vildagliptin [USAN] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 76 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 238.3±5.0 cm3

Click to predict properties on the Chemicalize site


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