About [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate (PubChem CID 71616195) has the molecular formula C26H32ClN2O3S+
and a molecular weight of 488.07 g/mol. Its IUPAC name is [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate |
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| PubChem CID | 71616195 |
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| Molecular Formula | C26H32ClN2O3S+ |
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| Molecular Weight | 488.07 g/mol |
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| Exact Mass | 487.18 |
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| IUPAC Name | [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate |
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| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccc(Cl)s1 |
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| InChI | InChI=1S/C26H32ClN2O3S/c27-24-10-9-23(33-24)21(30)17-29-15-11-19(12-16-29)22(18-29)32-26(31)25(20-7-3-1-4-8-20)28-13-5-2-6-14-28/h1,3-4,7-10,19,22,25H,2,5-6,11-18H2/q+1/t19?,22-,25-,29?/m0/s1 |
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| InChIKey | QMSGBQOGHBEEKQ-FBIBMAEDSA-N |
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| XLogP | 4.96 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 488.07 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The IUPAC name of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate (CID 71616195) is [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate.
What is the SMILES notation for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The canonical SMILES for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccc(Cl)s1.
What is the InChIKey of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The InChIKey is QMSGBQOGHBEEKQ-FBIBMAEDSA-N. The full InChI is InChI=1S/C26H32ClN2O3S/c27-24-10-9-23(33-24)21(30)17-29-15-11-19(12-16-29)22(18-29)32-26(31)25(20-7-3-1-4-8-20)28-13-5-2-6-14-28/h1,3-4,7-10,19,22,25H,2,5-6,11-18H2/q+1/t19?,22-,25-,29?/m0/s1.
What are the key properties of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate has a molecular weight of 488.07 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate is sourced from PubChem (CID 71616195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).