About [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (PubChem CID 58556943) has the molecular formula C31H31FN3O3+
and a molecular weight of 512.61 g/mol. Its IUPAC name is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.
Molecular Properties
| Compound Name | [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate |
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| PubChem CID | 58556943 |
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| Molecular Formula | C31H31FN3O3+ |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate |
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| SMILES | O=C(O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)C(Nc1ccccc1)c1cccc(F)c1 |
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| InChI | InChI=1S/C31H31FN3O3/c32-25-11-7-10-24(18-25)29(33-26-12-5-2-6-13-26)31(36)38-28-20-35(16-14-22(28)15-17-35)19-27-21-37-30(34-27)23-8-3-1-4-9-23/h1-13,18,21-22,28-29,33H,14-17,19-20H2/q+1/t22?,28-,29?,35?/m0/s1 |
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| InChIKey | CXHIMYJGBMPDKL-YINJSUDMSA-N |
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| XLogP | 5.99 |
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| TPSA | 64.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.61 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?
The IUPAC name of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate (CID 58556943) is [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?
The canonical SMILES for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate is O=C(O[C@H]1C[N+]2(Cc3coc(-c4ccccc4)n3)CCC1CC2)C(Nc1ccccc1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?
The InChIKey is CXHIMYJGBMPDKL-YINJSUDMSA-N. The full InChI is InChI=1S/C31H31FN3O3/c32-25-11-7-10-24(18-25)29(33-26-12-5-2-6-13-26)31(36)38-28-20-35(16-14-22(28)15-17-35)19-27-21-37-30(34-27)23-8-3-1-4-9-23/h1-13,18,21-22,28-29,33H,14-17,19-20H2/q+1/t22?,28-,29?,35?/m0/s1.
What are the key properties of [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate?
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate has a molecular weight of 512.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 58556943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).