About propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 87234284) has the molecular formula C24H31N3O5
and a molecular weight of 441.53 g/mol. Its IUPAC name is propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate |
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| PubChem CID | 87234284 |
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| Molecular Formula | C24H31N3O5 |
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| Molecular Weight | 441.53 g/mol |
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| Exact Mass | 441.23 |
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| IUPAC Name | propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate |
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| SMILES | CC(C)OC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CC=C(c2ccccc2)CC1 |
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| InChI | InChI=1S/C24H31N3O5/c1-16(2)32-23(30)27-15-24(10-11-24)14-19(21(28)25-31)20(27)22(29)26-12-8-18(9-13-26)17-6-4-3-5-7-17/h3-8,16,19-20,31H,9-15H2,1-2H3,(H,25,28) |
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| InChIKey | FOJPEOLJIXCOKA-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 99.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 441.53 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (CID 87234284) is propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is CC(C)OC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is FOJPEOLJIXCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16(2)32-23(30)27-15-24(10-11-24)14-19(21(28)25-31)20(27)22(29)26-12-8-18(9-13-26)17-6-4-3-5-7-17/h3-8,16,19-20,31H,9-15H2,1-2H3,(H,25,28).
What are the key properties of propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 87234284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).