tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate

C29H30ClFN4O6 — CID 90728808

About tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate

tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate (PubChem CID 90728808) has the molecular formula C29H30ClFN4O6 and a molecular weight of 585.03 g/mol. Its IUPAC name is tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
• PubChem CID: 90728808
• Molecular Formula: C29H30ClFN4O6
• Molecular Weight: 585.03 g/mol
• Exact Mass: 584.18
• IUPAC Name: tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate
• SMILES: COC1CC(C(=O)Nc2ccc(-n3cccc(C(=O)OC(C)(C)C)c3=O)cc2F)N(C(=O)N(Cl)c2ccccc2)C1
• InChI: InChI=1S/C29H30ClFN4O6/c1-29(2,3)41-27(38)21-11-8-14-33(26(21)37)19-12-13-23(22(31)15-19)32-25(36)24-16-20(40-4)17-34(24)28(39)35(30)18-9-6-5-7-10-18/h5-15,20,24H,16-17H2,1-4H3,(H,32,36)
• InChIKey: DVSZGERUMIFWAQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?

The IUPAC name of tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate (CID 90728808) is tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate is COC1CC(C(=O)Nc2ccc(-n3cccc(C(=O)OC(C)(C)C)c3=O)cc2F)N(C(=O)N(Cl)c2ccccc2)C1.

What is the InChIKey of tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?

The InChIKey is DVSZGERUMIFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O6/c1-29(2,3)41-27(38)21-11-8-14-33(26(21)37)19-12-13-23(22(31)15-19)32-25(36)24-16-20(40-4)17-34(24)28(39)35(30)18-9-6-5-7-10-18/h5-15,20,24H,16-17H2,1-4H3,(H,32,36).

What are the key properties of tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate?

tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate has a molecular weight of 585.03 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[[1-[chloro(phenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 90728808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).