About 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155520171) has the molecular formula C19H22ClN3O4
and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid |
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| PubChem CID | 155520171 |
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| Molecular Formula | C19H22ClN3O4 |
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| Molecular Weight | 391.86 g/mol |
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| Exact Mass | 391.13 |
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| IUPAC Name | 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid |
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| SMILES | Cc1onc(-c2ccc(Cl)cc2)c1/C=N/OCCN1CCCC(C(=O)O)C1 |
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| InChI | InChI=1S/C19H22ClN3O4/c1-13-17(18(22-27-13)14-4-6-16(20)7-5-14)11-21-26-10-9-23-8-2-3-15(12-23)19(24)25/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,24,25)/b21-11+ |
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| InChIKey | IVGFQNXWFZZAGV-SRZZPIQSSA-N |
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| XLogP | 3.45 |
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| TPSA | 88.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 27 |
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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 | 391.86 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155520171) is 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is Cc1onc(-c2ccc(Cl)cc2)c1/C=N/OCCN1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is IVGFQNXWFZZAGV-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-13-17(18(22-27-13)14-4-6-16(20)7-5-14)11-21-26-10-9-23-8-2-3-15(12-23)19(24)25/h4-7,11,15H,2-3,8-10,12H2,1H3,(H,24,25)/b21-11+.
What are the key properties of 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155520171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).