About (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
(3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261624) has the molecular formula C23H27ClFNO3
and a molecular weight of 419.92 g/mol. Its IUPAC name is (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
Molecular Properties
| Compound Name | (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride |
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| PubChem CID | 45261624 |
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| Molecular Formula | C23H27ClFNO3 |
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| Molecular Weight | 419.92 g/mol |
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| Exact Mass | 419.17 |
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| IUPAC Name | (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride |
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| SMILES | Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1cccc(F)c1.Cl |
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| InChI | InChI=1S/C23H26FNO3.ClH/c1-17-6-2-3-10-21(17)22(18-7-4-9-20(24)14-18)16-28-13-12-25-11-5-8-19(15-25)23(26)27;/h2-4,6-7,9-10,14,16,19H,5,8,11-13,15H2,1H3,(H,26,27);1H/b22-16-;/t19-;/m1./s1 |
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| InChIKey | HEXKDDXOUXXOIU-VRMOTVIESA-N |
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| XLogP | 4.76 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 419.92 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261624) is (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1ccccc1/C(=C\OCCN1CCC[C@@H](C(=O)O)C1)c1cccc(F)c1.Cl.
What is the InChIKey of (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is HEXKDDXOUXXOIU-VRMOTVIESA-N. The full InChI is InChI=1S/C23H26FNO3.ClH/c1-17-6-2-3-10-21(17)22(18-7-4-9-20(24)14-18)16-28-13-12-25-11-5-8-19(15-25)23(26)27;/h2-4,6-7,9-10,14,16,19H,5,8,11-13,15H2,1H3,(H,26,27);1H/b22-16-;/t19-;/m1./s1.
What are the key properties of (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 419.92 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(Z)-2-(3-fluorophenyl)-2-(2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).