About [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (PubChem CID 18456730) has the molecular formula C31H34F3N2O3+
and a molecular weight of 539.62 g/mol. Its IUPAC name is [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.
Molecular Properties
| Compound Name | [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate |
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| PubChem CID | 18456730 |
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| Molecular Formula | C31H34F3N2O3+ |
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| Molecular Weight | 539.62 g/mol |
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| Exact Mass | 539.25 |
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| IUPAC Name | [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate |
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| SMILES | O=C(O[C@H]1C[N+]2(CCCOc3cccc(C(F)(F)F)c3)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C31H34F3N2O3/c32-31(33,34)26-11-7-14-28(21-26)38-20-8-17-36-18-15-25(16-19-36)29(23-36)39-30(37)35(27-12-5-2-6-13-27)22-24-9-3-1-4-10-24/h1-7,9-14,21,25,29H,8,15-20,22-23H2/q+1/t25?,29-,36?/m0/s1 |
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| InChIKey | UJZOYTRXQXQLMV-YQUUDUBZSA-N |
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| XLogP | 6.93 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.62 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (CID 18456730) is [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is O=C(O[C@H]1C[N+]2(CCCOc3cccc(C(F)(F)F)c3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The InChIKey is UJZOYTRXQXQLMV-YQUUDUBZSA-N. The full InChI is InChI=1S/C31H34F3N2O3/c32-31(33,34)26-11-7-14-28(21-26)38-20-8-17-36-18-15-25(16-19-36)29(23-36)39-30(37)35(27-12-5-2-6-13-27)22-24-9-3-1-4-10-24/h1-7,9-14,21,25,29H,8,15-20,22-23H2/q+1/t25?,29-,36?/m0/s1.
What are the key properties of [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
[(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate has a molecular weight of 539.62 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[3-(trifluoromethyl)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 18456730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).