About [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57392515) has the molecular formula C31H43N2O3+
and a molecular weight of 491.70 g/mol. Its IUPAC name is [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate |
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| PubChem CID | 57392515 |
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| Molecular Formula | C31H43N2O3+ |
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| Molecular Weight | 491.70 g/mol |
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| Exact Mass | 491.33 |
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| IUPAC Name | [(3R)-1-[2-(2-phenylethoxy)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(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 |
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| InChI | InChI=1S/C31H43N2O3/c1-31(28-13-7-3-8-14-28,32-18-9-4-10-19-32)30(34)36-29-25-33(20-15-27(29)16-21-33)22-24-35-23-17-26-11-5-2-6-12-26/h2-3,5-8,11-14,27,29H,4,9-10,15-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1 |
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| InChIKey | RUOCWECVFHBXNS-QKZQWPARSA-N |
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| XLogP | 4.80 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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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 | 491.70 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57392515) is [(3R)-1-[2-(2-phenylethoxy)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-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(2-phenylethoxy)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(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is RUOCWECVFHBXNS-QKZQWPARSA-N. The full InChI is InChI=1S/C31H43N2O3/c1-31(28-13-7-3-8-14-28,32-18-9-4-10-19-32)30(34)36-29-25-33(20-15-27(29)16-21-33)22-24-35-23-17-26-11-5-2-6-12-26/h2-3,5-8,11-14,27,29H,4,9-10,15-25H2,1H3/q+1/t27?,29-,31-,33?/m0/s1.
What are the key properties of [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 491.70 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57392515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).