(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid

C26H20ClN3O9 — CID 87616790

About (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid

(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid (PubChem CID 87616790) has the molecular formula C26H20ClN3O9 and a molecular weight of 553.91 g/mol. Its IUPAC name is (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
• PubChem CID: 87616790
• Molecular Formula: C26H20ClN3O9
• Molecular Weight: 553.91 g/mol
• Exact Mass: 553.09
• IUPAC Name: (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
• SMILES: O=C(O)C1C(=O)C(C(=O)O)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H20ClN3O9/c27-17-9-7-14(8-10-17)13-28-22(15-3-1-5-18(11-15)29(36)37)20(25(32)33)24(31)21(26(34)35)23(28)16-4-2-6-19(12-16)30(38)39/h1-12,20-23H,13H2,(H,32,33)(H,34,35)/t20?,21?,22-,23?/m1/s1
• InChIKey: DJLYDTQTCWCALF-FNSBAWCTSA-N
• XLogP: 4.43
• TPSA: 181.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.91
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid?

The IUPAC name of (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid (CID 87616790) is (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid.

What is the SMILES notation for (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid?

The canonical SMILES for (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid is O=C(O)C1C(=O)C(C(=O)O)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid?

The InChIKey is DJLYDTQTCWCALF-FNSBAWCTSA-N. The full InChI is InChI=1S/C26H20ClN3O9/c27-17-9-7-14(8-10-17)13-28-22(15-3-1-5-18(11-15)29(36)37)20(25(32)33)24(31)21(26(34)35)23(28)16-4-2-6-19(12-16)30(38)39/h1-12,20-23H,13H2,(H,32,33)(H,34,35)/t20?,21?,22-,23?/m1/s1.

What are the key properties of (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid?

(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid has a molecular weight of 553.91 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 87616790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).