3β-(4-Iodophenyl)Tropan-2β-Carboxylic Acid Isopropyl Ester

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Formula C18H24INO2
IUPAC Name isopropyl (1s,3s,4s,5r,8s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Molecular Mass 413.293 g·mol−1
Heat of Formation -278.4 ± 16.7 kJ·mol−1
Dipole Moment 5.00 ± 1.08 D
Volume 420.41 Å 3
Surface Area 340.26 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester
  • isopropyl (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
  • propan-2-yl (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
InChIKey ZAQLTGAFVMGUMB-HZMVEIRTSA-N
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