methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate

C25H29ClN4O6 — CID 87348365

About methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate

methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 87348365) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
• PubChem CID: 87348365
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate
• SMILES: COC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C25H29ClN4O6/c1-35-25(33)30-16-20(36-19-9-5-6-17(26)14-19)15-21(23(31)27-34)22(30)24(32)29-12-10-28(11-13-29)18-7-3-2-4-8-18/h2-9,14,20-22,34H,10-13,15-16H2,1H3,(H,27,31)/t20-,21-,22-/m0/s1
• InChIKey: OQPJNMIVFBSDDX-FKBYEOEOSA-N
• XLogP: 2.40
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?

The IUPAC name of methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate (CID 87348365) is methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate is COC(=O)N1C[C@@H](Oc2cccc(Cl)c2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?

The InChIKey is OQPJNMIVFBSDDX-FKBYEOEOSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-35-25(33)30-16-20(36-19-9-5-6-17(26)14-19)15-21(23(31)27-34)22(30)24(32)29-12-10-28(11-13-29)18-7-3-2-4-8-18/h2-9,14,20-22,34H,10-13,15-16H2,1H3,(H,27,31)/t20-,21-,22-/m0/s1.

What are the key properties of methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate?

methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 516.98 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,5S)-5-(3-chlorophenoxy)-3-(hydroxycarbamoyl)-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 87348365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).