About (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
(3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155523605) has the molecular formula C21H24FN3O3
and a molecular weight of 385.44 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
Molecular Properties
| Compound Name | (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid |
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| PubChem CID | 155523605 |
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| Molecular Formula | C21H24FN3O3 |
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| Molecular Weight | 385.44 g/mol |
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| Exact Mass | 385.18 |
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| IUPAC Name | (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid |
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| SMILES | COc1cccc(F)c1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1 |
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| InChI | InChI=1S/C21H24FN3O3/c1-28-19-8-4-7-18(22)20(19)17-6-3-2-5-15(17)13-25-24-11-14-9-16(21(26)27)12-23-10-14/h2-8,13-14,16,23-24H,9-12H2,1H3,(H,26,27)/b25-13+/t14-,16+/m0/s1 |
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| InChIKey | YFSCISYCPLHVMD-YZHWAHLASA-N |
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| XLogP | 2.74 |
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| TPSA | 82.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 385.44 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155523605) is (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is COc1cccc(F)c1-c1ccccc1/C=N/NC[C@@H]1CNC[C@H](C(=O)O)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is YFSCISYCPLHVMD-YZHWAHLASA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-19-8-4-7-18(22)20(19)17-6-3-2-5-15(17)13-25-24-11-14-9-16(21(26)27)12-23-10-14/h2-8,13-14,16,23-24H,9-12H2,1H3,(H,26,27)/b25-13+/t14-,16+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(2E)-2-[[2-(2-fluoro-6-methoxyphenyl)phenyl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155523605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).