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

C25H29ClN4O6 — CID 87349057

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

(2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 87349057) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• PubChem CID: 87349057
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid
• SMILES: C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C[C@H](Oc2ccccc2Cl)CN1C(=O)O
• InChI: InChI=1S/C25H29ClN4O6/c1-25(23(32)29-13-11-28(12-14-29)17-7-3-2-4-8-17)19(22(31)27-35)15-18(16-30(25)24(33)34)36-21-10-6-5-9-20(21)26/h2-10,18-19,35H,11-16H2,1H3,(H,27,31)(H,33,34)/t18-,19+,25-/m0/s1
• InChIKey: DSDBKOUJXSZEJS-CEYNDMKZSA-N
• XLogP: 2.70
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid (CID 87349057) is (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C[C@H](Oc2ccccc2Cl)CN1C(=O)O.

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

The InChIKey is DSDBKOUJXSZEJS-CEYNDMKZSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-25(23(32)29-13-11-28(12-14-29)17-7-3-2-4-8-17)19(22(31)27-35)15-18(16-30(25)24(33)34)36-21-10-6-5-9-20(21)26/h2-10,18-19,35H,11-16H2,1H3,(H,27,31)(H,33,34)/t18-,19+,25-/m0/s1.

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

(2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 516.98 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-5-(2-chlorophenoxy)-3-(hydroxycarbamoyl)-2-methyl-2-(4-phenylpiperazine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87349057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).