methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate

C35H32FN3O8 — CID 23798574

About methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate

methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate (PubChem CID 23798574) has the molecular formula C35H32FN3O8 and a molecular weight of 641.65 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
• PubChem CID: 23798574
• Molecular Formula: C35H32FN3O8
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.22
• IUPAC Name: methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
• SMILES: COC(=O)N1C(C(=O)NCc2ccc(F)cc2)C(c2ccccc2)C(C(=O)c2ccc(OC)cc2)C1c1ccc(OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C35H32FN3O8/c1-45-26-16-11-23(12-17-26)33(40)30-29(22-7-5-4-6-8-22)32(34(41)37-20-21-9-14-25(36)15-10-21)38(35(42)47-3)31(30)24-13-18-28(46-2)27(19-24)39(43)44/h4-19,29-32H,20H2,1-3H3,(H,37,41)
• InChIKey: GUAUUNYCXCTQQB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
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 methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate?

The IUPAC name of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate (CID 23798574) is methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate.

What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate?

The canonical SMILES for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate is COC(=O)N1C(C(=O)NCc2ccc(F)cc2)C(c2ccccc2)C(C(=O)c2ccc(OC)cc2)C1c1ccc(OC)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate?

The InChIKey is GUAUUNYCXCTQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O8/c1-45-26-16-11-23(12-17-26)33(40)30-29(22-7-5-4-6-8-22)32(34(41)37-20-21-9-14-25(36)15-10-21)38(35(42)47-3)31(30)24-13-18-28(46-2)27(19-24)39(43)44/h4-19,29-32H,20H2,1-3H3,(H,37,41).

What are the key properties of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate?

methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 641.65 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 23798574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).