About [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide
[(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide (PubChem CID 24894555) has the molecular formula C27H33FINO3
and a molecular weight of 565.47 g/mol. Its IUPAC name is [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide.
Molecular Properties
| Compound Name | [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide |
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| PubChem CID | 24894555 |
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| Molecular Formula | C27H33FINO3 |
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| Molecular Weight | 565.47 g/mol |
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| Exact Mass | 565.15 |
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| IUPAC Name | [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide |
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| SMILES | C[N+]1(Cc2ccccc2F)CC2CC[C@H]1C2OC(=O)C(OC1CCCC1)c1ccccc1.[I-] |
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| InChI | InChI=1S/C27H33FNO3.HI/c1-29(17-20-11-5-8-14-23(20)28)18-21-15-16-24(29)25(21)32-27(30)26(19-9-3-2-4-10-19)31-22-12-6-7-13-22;/h2-5,8-11,14,21-22,24-26H,6-7,12-13,15-18H2,1H3;1H/q+1;/p-1/t21?,24-,25?,26?,29?;/m0./s1 |
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| InChIKey | IOPGIOHYSIHODA-XBSIXRPESA-M |
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| XLogP | 2.18 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.47 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide?
The IUPAC name of [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide (CID 24894555) is [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide.
What is the SMILES notation for [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide?
The canonical SMILES for [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide is C[N+]1(Cc2ccccc2F)CC2CC[C@H]1C2OC(=O)C(OC1CCCC1)c1ccccc1.[I-].
What is the InChIKey of [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide?
The InChIKey is IOPGIOHYSIHODA-XBSIXRPESA-M. The full InChI is InChI=1S/C27H33FNO3.HI/c1-29(17-20-11-5-8-14-23(20)28)18-21-15-16-24(29)25(21)32-27(30)26(19-9-3-2-4-10-19)31-22-12-6-7-13-22;/h2-5,8-11,14,21-22,24-26H,6-7,12-13,15-18H2,1H3;1H/q+1;/p-1/t21?,24-,25?,26?,29?;/m0./s1.
What are the key properties of [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide?
[(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide has a molecular weight of 565.47 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2-fluorophenyl)methyl]-2-methyl-2-azoniabicyclo[2.2.1]heptan-7-yl] 2-cyclopentyloxy-2-phenylacetate iodide is sourced from PubChem (CID 24894555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).