ChemSpider 2D Image | Boc-Saxagliptin | C23H33N3O4

Boc-Saxagliptin

  • Molecular FormulaC23H33N3O4
  • Average mass415.526 Da
  • Monoisotopic mass415.247101 Da
  • ChemSpider ID24599658

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoéthyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamate
2-Methyl-2-propanyl [(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(1S)-2-[(1S,3S,5S)-3-cyan-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamat [German] [ACD/IUPAC Name]
709031-43-6 [RN]
Boc-Saxagliptin
Carbamic acid, N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
L66 B6/B-H/DI A B- C 1B ITJ BQ DYMVOX1&1&1&V- DT35 DNTJ ECN &&[(S)-2-(1S,3S,5S)- Form [WLN]
N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid, 1,1-dimethylethyl ester
[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxy-tricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]-carbamic acid 1,1-dimethyl-ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 624.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 331.6±27.3 °C
Index of Refraction: 1.594
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.09
ACD/KOC (pH 5.5): 407.37
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.08
ACD/KOC (pH 7.4): 407.33
Polar Surface Area: 103 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 321.7±5.0 cm3

Click to predict properties on the Chemicalize site


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