ChemSpider 2D Image | Isopropyl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | C18H24INO2

Isopropyl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

  • Molecular FormulaC18H24INO2
  • Average mass413.293 Da
  • Monoisotopic mass413.085175 Da
  • ChemSpider ID21106374

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1R,2S,3S)-3-(4-Iodophényl)-8-méthyl-8-azabicyclo[3.2.1]octane-2-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, 1-methylethyl ester, (1R,2S,3S)- [ACD/Index Name]
Isopropyl (1R,2S,3S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate [ACD/IUPAC Name]
Isopropyl-(1R,2S,3S)-3-(4-iodphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-carboxylat [German] [ACD/IUPAC Name]
146145-21-3 [RN]

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

Rti-121 [DBID]
RTI 121 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.0±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 15.40
Polar Surface Area: 30 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 291.3±3.0 cm3

Click to predict properties on the Chemicalize site


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