About [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 24990006) has the molecular formula C29H36FN2O3+
and a molecular weight of 479.62 g/mol. Its IUPAC name is [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate |
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| PubChem CID | 24990006 |
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| Molecular Formula | C29H36FN2O3+ |
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| Molecular Weight | 479.62 g/mol |
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| Exact Mass | 479.27 |
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| IUPAC Name | [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate |
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| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccc(F)c1 |
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| InChI | InChI=1S/C29H35FN2O3/c30-24-11-8-12-25(19-24)31-27(33)21-32-17-13-22(14-18-32)26(20-32)35-28(34)29(15-6-1-2-7-16-29)23-9-4-3-5-10-23/h3-5,8-12,19,22,26H,1-2,6-7,13-18,20-21H2/p+1/t22?,26-,32?/m0/s1 |
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| InChIKey | FLGWQKCYJHVWOP-QUBVCFFMSA-O |
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| XLogP | 5.21 |
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| TPSA | 55.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.62 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 1 |
| 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-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 24990006) is [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccc(F)c1.
What is the InChIKey of [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is FLGWQKCYJHVWOP-QUBVCFFMSA-O. The full InChI is InChI=1S/C29H35FN2O3/c30-24-11-8-12-25(19-24)31-27(33)21-32-17-13-22(14-18-32)26(20-32)35-28(34)29(15-6-1-2-7-16-29)23-9-4-3-5-10-23/h3-5,8-12,19,22,26H,1-2,6-7,13-18,20-21H2/p+1/t22?,26-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 24990006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).