2β-Carbomethoxy-3β-(4-Iodophenyl)Tropane

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Properties Simple | Detailed

Formula C16H20INO2
IUPAC Name methyl (1s,3s,4s,5r,8s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate
Molecular Mass 385.240 g·mol−1
Heat of Formation -209.9 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 368.45 Å 3
Surface Area 304.57 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.13 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester
  • 2-carbomethoxy-3-(4-iodophenyl)tropane
  • 3-(4-iodophenyl)tropane-2-carboxylic acid methyl ester
  • 8-azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1r,2s,3s,5s)-
  • 8-azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1r-(exo,exo))-
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1r,2s,3s,5s)-
  • beta-cit
  • methyl (1r,2s,3s,5s)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
  • pdsp2_000645
  • rti 4229-98
  • rti 55
CAS Number(s)
  • 133647-95-7
  • 135416-43-2
InChIKey SIIICDNNMDMWCI-YJNKXOJESA-N
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