About [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 88875283) has the molecular formula C30H32N3O5+
and a molecular weight of 514.60 g/mol. Its IUPAC name is [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
Molecular Properties
| Compound Name | [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate |
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| PubChem CID | 88875283 |
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| Molecular Formula | C30H32N3O5+ |
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| Molecular Weight | 514.60 g/mol |
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| Exact Mass | 514.23 |
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| IUPAC Name | [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate |
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| SMILES | NC(=O)c1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)ccc1O |
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| InChI | InChI=1S/C30H31N3O5/c31-29(36)24-17-22(11-12-25(24)34)26(35)18-33-15-13-20(14-16-33)27(19-33)38-30(37)28(21-7-3-1-4-8-21)32-23-9-5-2-6-10-23/h1-12,17,20,27-28,32H,13-16,18-19H2,(H2-,31,34,35,36)/p+1/t20?,27-,28?,33?/m0/s1 |
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| InChIKey | KLMCPYGJTFBUAY-PVVDUQOGSA-O |
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| XLogP | 3.68 |
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| TPSA | 118.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.60 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The IUPAC name of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 88875283) is [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
What is the SMILES notation for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The canonical SMILES for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is NC(=O)c1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)ccc1O.
What is the InChIKey of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The InChIKey is KLMCPYGJTFBUAY-PVVDUQOGSA-O. The full InChI is InChI=1S/C30H31N3O5/c31-29(36)24-17-22(11-12-25(24)34)26(35)18-33-15-13-20(14-16-33)27(19-33)38-30(37)28(21-7-3-1-4-8-21)32-23-9-5-2-6-10-23/h1-12,17,20,27-28,32H,13-16,18-19H2,(H2-,31,34,35,36)/p+1/t20?,27-,28?,33?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
[(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 514.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 88875283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).