About (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
(3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (PubChem CID 155564347) has the molecular formula C18H20ClN3O3
and a molecular weight of 361.83 g/mol. Its IUPAC name is (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
Molecular Properties
| Compound Name | (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid |
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| PubChem CID | 155564347 |
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| Molecular Formula | C18H20ClN3O3 |
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| Molecular Weight | 361.83 g/mol |
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| Exact Mass | 361.12 |
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| IUPAC Name | (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid |
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| SMILES | O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1 |
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| InChI | InChI=1S/C18H20ClN3O3/c19-15-3-1-2-13(7-15)17-5-4-16(25-17)11-22-21-9-12-6-14(18(23)24)10-20-8-12/h1-5,7,11-12,14,20-21H,6,8-10H2,(H,23,24)/b22-11+/t12-,14+/m0/s1 |
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| InChIKey | GWIGNRWORCBGSV-UELYTORLSA-N |
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| XLogP | 2.83 |
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| TPSA | 86.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 25 |
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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 | 361.83 |
| LogP ≤ 5 | 2.83 |
| 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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid (CID 155564347) is (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3cccc(Cl)c3)o2)C1.
What is the InChIKey of (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is GWIGNRWORCBGSV-UELYTORLSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c19-15-3-1-2-13(7-15)17-5-4-16(25-17)11-22-21-9-12-6-14(18(23)24)10-20-8-12/h1-5,7,11-12,14,20-21H,6,8-10H2,(H,23,24)/b22-11+/t12-,14+/m0/s1.
What are the key properties of (3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid?
(3R,5S)-5-[[(2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 361.83 g/mol, XLogP of 2.83, 6 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-[[5-(3-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155564347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).