About (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
(3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261567) has the molecular formula C21H21Cl3F2N2O3
and a molecular weight of 493.77 g/mol. Its IUPAC name is (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
Molecular Properties
| Compound Name | (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride |
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| PubChem CID | 45261567 |
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| Molecular Formula | C21H21Cl3F2N2O3 |
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| Molecular Weight | 493.77 g/mol |
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| Exact Mass | 492.06 |
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| IUPAC Name | (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride |
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| SMILES | Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1 |
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| InChI | InChI=1S/C21H20Cl2F2N2O3.ClH/c22-18-10-14(24)3-5-16(18)20(17-6-4-15(25)11-19(17)23)26-30-9-8-27-7-1-2-13(12-27)21(28)29;/h3-6,10-11,13H,1-2,7-9,12H2,(H,28,29);1H/t13-;/m1./s1 |
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| InChIKey | ZCZXYEQRAUDAMN-BTQNPOSSSA-N |
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| XLogP | 5.26 |
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| TPSA | 62.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.77 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261567) is (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1.
What is the InChIKey of (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is ZCZXYEQRAUDAMN-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O3.ClH/c22-18-10-14(24)3-5-16(18)20(17-6-4-15(25)11-19(17)23)26-30-9-8-27-7-1-2-13(12-27)21(28)29;/h3-6,10-11,13H,1-2,7-9,12H2,(H,28,29);1H/t13-;/m1./s1.
What are the key properties of (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 493.77 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[bis(2-chloro-4-fluorophenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).