[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C21H18Cl2N4O8 — CID 124579234

About [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579234) has the molecular formula C21H18Cl2N4O8 and a molecular weight of 525.30 g/mol. Its IUPAC name is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579234
• Molecular Formula: C21H18Cl2N4O8
• Molecular Weight: 525.30 g/mol
• Exact Mass: 524.05
• IUPAC Name: [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1
• InChI: InChI=1S/C21H18Cl2N4O8/c1-34-13-3-5-17(27(32)33)16(8-13)24-18(28)10-35-21(31)11-6-19(29)26(9-11)25-20(30)14-4-2-12(22)7-15(14)23/h2-5,7-8,11H,6,9-10H2,1H3,(H,24,28)(H,25,30)/t11-/m1/s1
• InChIKey: BUHIZNTVOFOUKE-LLVKDONJSA-N
• XLogP: 2.59
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.30
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579234) is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1.

What is the InChIKey of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is BUHIZNTVOFOUKE-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18Cl2N4O8/c1-34-13-3-5-17(27(32)33)16(8-13)24-18(28)10-35-21(31)11-6-19(29)26(9-11)25-20(30)14-4-2-12(22)7-15(14)23/h2-5,7-8,11H,6,9-10H2,1H3,(H,24,28)(H,25,30)/t11-/m1/s1.

What are the key properties of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 525.30 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).