(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid

C21H21IN2O8 — CID 155026021

About (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid

(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid (PubChem CID 155026021) has the molecular formula C21H21IN2O8 and a molecular weight of 556.31 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
• PubChem CID: 155026021
• Molecular Formula: C21H21IN2O8
• Molecular Weight: 556.31 g/mol
• Exact Mass: 556.03
• IUPAC Name: (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid
• SMILES: COc1cc(C(=O)N2CC[C@H](O)C[C@]2(I)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C21H21IN2O8/c1-31-17-9-15(19(26)23-8-7-14(25)11-21(23,22)20(27)28)16(24(29)30)10-18(17)32-12-13-5-3-2-4-6-13/h2-6,9-10,14,25H,7-8,11-12H2,1H3,(H,27,28)/t14-,21+/m0/s1
• InChIKey: XCPHYIXPVIKXFN-LHSJRXKWSA-N
• XLogP: 3.00
• TPSA: 139.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.31
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid (CID 155026021) is (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid is COc1cc(C(=O)N2CC[C@H](O)C[C@]2(I)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid?

The InChIKey is XCPHYIXPVIKXFN-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21IN2O8/c1-31-17-9-15(19(26)23-8-7-14(25)11-21(23,22)20(27)28)16(24(29)30)10-18(17)32-12-13-5-3-2-4-6-13/h2-6,9-10,14,25H,7-8,11-12H2,1H3,(H,27,28)/t14-,21+/m0/s1.

What are the key properties of (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid?

(2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid has a molecular weight of 556.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-hydroxy-2-iodo-1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 155026021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).