(3R)-1-Azabicyclo[2.2.2]Oct-3-Yl (2S,4E)-2-Hydroxy-5-Iodo-2-Phenyl-4-Pentenoate

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Properties Simple | Detailed

Formula C18H22INO3
IUPAC Name [(3r)-quinuclidin-3-yl] (e,2s)-2-hydroxy-5-iodo-2-phenyl-pent-4-enoate
Molecular Mass 427.277 g·mol−1
Heat of Formation -357.0 ± 16.7 kJ·mol−1
Dipole Moment 5.35 ± 1.08 D
Volume 419.99 Å 3
Surface Area 336.58 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (e,2s)-2-hydroxy-5-iodo-2-phenyl-pent-4-enoic acid [(3r)-quinuclidin-3-yl] ester
  • (e,2s)-2-hydroxy-5-iodo-2-phenylpent-4-enoic acid [(3r)-3-quinuclidinyl] ester
  • [(3r)-quinuclidin-3-yl] (e,2s)-2-hydroxy-5-iodo-2-phenyl-pent-4-enoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] (e,2s)-2-hydroxy-5-iodo-2-phenyl-pent-4-enoate
  • [(8r)-1-azabicyclo[2.2.2]octan-8-yl] (e,2s)-2-hydroxy-5-iodo-2-phenylpent-4-enoate
InChIKey MMUQVFDMUDOFSH-ZXWXLRQASA-N
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