[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

C25H22ClFN2O4S — CID 41137513

About [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate

[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137513) has the molecular formula C25H22ClFN2O4S and a molecular weight of 500.98 g/mol. Its IUPAC name is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41137513
• Molecular Formula: C25H22ClFN2O4S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.10
• IUPAC Name: [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1ccc(-c2csc(N3C[C@H](C(=O)O[C@H](CCCl)C(=O)c4ccc(F)cc4)CC3=O)n2)cc1
• InChI: InChI=1S/C25H22ClFN2O4S/c1-15-2-4-16(5-3-15)20-14-34-25(28-20)29-13-18(12-22(29)30)24(32)33-21(10-11-26)23(31)17-6-8-19(27)9-7-17/h2-9,14,18,21H,10-13H2,1H3/t18-,21-/m1/s1
• InChIKey: OXDMWHOFRYGEAL-WIYYLYMNSA-N
• XLogP: 5.03
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate (CID 41137513) is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(-c2csc(N3C[C@H](C(=O)O[C@H](CCCl)C(=O)c4ccc(F)cc4)CC3=O)n2)cc1.

What is the InChIKey of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is OXDMWHOFRYGEAL-WIYYLYMNSA-N. The full InChI is InChI=1S/C25H22ClFN2O4S/c1-15-2-4-16(5-3-15)20-14-34-25(28-20)29-13-18(12-22(29)30)24(32)33-21(10-11-26)23(31)17-6-8-19(27)9-7-17/h2-9,14,18,21H,10-13H2,1H3/t18-,21-/m1/s1.

What are the key properties of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate?

[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).