About [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57400424) has the molecular formula C29H38FN2O2+
and a molecular weight of 465.63 g/mol. Its IUPAC name is [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate |
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| PubChem CID | 57400424 |
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| Molecular Formula | C29H38FN2O2+ |
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| Molecular Weight | 465.63 g/mol |
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| Exact Mass | 465.29 |
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| IUPAC Name | [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate |
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| SMILES | C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1 |
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| InChI | InChI=1S/C29H38FN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1 |
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| InChIKey | ACGBRZCIFNWBLV-NNMXADRKSA-N |
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| XLogP | 4.92 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.63 |
| LogP ≤ 5 | 4.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57400424) is [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is ACGBRZCIFNWBLV-NNMXADRKSA-N. The full InChI is InChI=1S/C29H38FN2O2/c1-29(25-10-4-2-5-11-25,31-16-6-3-7-17-31)28(33)34-27-22-32(19-14-24(27)15-20-32)18-13-23-9-8-12-26(30)21-23/h2,4-5,8-12,21,24,27H,3,6-7,13-20,22H2,1H3/q+1/t24?,27-,29-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 465.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57400424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).