About [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide (PubChem CID 71616074) has the molecular formula C28H34BrFN2O3
and a molecular weight of 545.49 g/mol. Its IUPAC name is [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide.
Molecular Properties
| Compound Name | [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide |
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| PubChem CID | 71616074 |
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| Molecular Formula | C28H34BrFN2O3 |
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| Molecular Weight | 545.49 g/mol |
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| Exact Mass | 544.17 |
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| IUPAC Name | [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide |
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| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccccc1F.[Br-] |
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| InChI | InChI=1S/C28H34FN2O3.BrH/c29-24-12-6-5-11-23(24)25(32)19-31-17-13-21(14-18-31)26(20-31)34-28(33)27(22-9-3-1-4-10-22)30-15-7-2-8-16-30;/h1,3-6,9-12,21,26-27H,2,7-8,13-20H2;1H/q+1;/p-1/t21?,26-,27-,31?;/m0./s1 |
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| InChIKey | LUZSIBKJFPOTCH-RYNNJJSYSA-M |
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| XLogP | 1.39 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.49 |
| LogP ≤ 5 | 1.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?
The IUPAC name of [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide (CID 71616074) is [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide.
What is the SMILES notation for [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?
The canonical SMILES for [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccccc1F.[Br-].
What is the InChIKey of [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?
The InChIKey is LUZSIBKJFPOTCH-RYNNJJSYSA-M. The full InChI is InChI=1S/C28H34FN2O3.BrH/c29-24-12-6-5-11-23(24)25(32)19-31-17-13-21(14-18-31)26(20-31)34-28(33)27(22-9-3-1-4-10-22)30-15-7-2-8-16-30;/h1,3-6,9-12,21,26-27H,2,7-8,13-20H2;1H/q+1;/p-1/t21?,26-,27-,31?;/m0./s1.
What are the key properties of [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide?
[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide has a molecular weight of 545.49 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide is sourced from PubChem (CID 71616074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).