Found 1 result

Search term: 22937344 (Found by CSID)
ChemSpider 2D Image | Ethyl {(1S,4S,5S)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate | C21H30N2O3

Ethyl {(1S,4S,5S)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate

  • Molecular FormulaC21H30N2O3
  • Average mass358.474 Da
  • Monoisotopic mass358.225647 Da
  • ChemSpider ID22937344

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(1S,4S,5S)-4-[(Isonicotinoylamino)méthyl]-5-isopropyl-2-méthyl-2-cyclohexén-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
2-Cyclohexene-1-acetic acid, 2-methyl-5-(1-methylethyl)-4-[[(4-pyridinylcarbonyl)amino]methyl]-, ethyl ester, (1S,4S,5S)- [ACD/Index Name]
Ethyl {(1S,4S,5S)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate [ACD/IUPAC Name]
Ethyl-{(1S,4S,5S)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 518.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.6±21.8 °C
Index of Refraction: 1.508
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.19
ACD/KOC (pH 5.5): 2512.15
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 399.81
ACD/KOC (pH 7.4): 2535.09
Polar Surface Area: 68 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 342.9±3.0 cm3

Click to predict properties on the Chemicalize site


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