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

C22H18Cl3FN2O5 — CID 41137349

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

[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137349) has the molecular formula C22H18Cl3FN2O5 and a molecular weight of 515.75 g/mol. Its IUPAC name is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41137349
• Molecular Formula: C22H18Cl3FN2O5
• Molecular Weight: 515.75 g/mol
• Exact Mass: 514.03
• IUPAC Name: [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
• SMILES: O=C(NN1C[C@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(F)cc2)CC1=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3FN2O5/c23-8-7-18(20(30)12-1-4-15(26)5-2-12)33-22(32)14-10-19(29)28(11-14)27-21(31)13-3-6-16(24)17(25)9-13/h1-6,9,14,18H,7-8,10-11H2,(H,27,31)/t14-,18-/m1/s1
• InChIKey: REDZVDFBKVCHRQ-RDTXWAMCSA-N
• XLogP: 4.05
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 41137349) is [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(NN1C[C@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(F)cc2)CC1=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is REDZVDFBKVCHRQ-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H18Cl3FN2O5/c23-8-7-18(20(30)12-1-4-15(26)5-2-12)33-22(32)14-10-19(29)28(11-14)27-21(31)13-3-6-16(24)17(25)9-13/h1-6,9,14,18H,7-8,10-11H2,(H,27,31)/t14-,18-/m1/s1.

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

[(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 515.75 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] (3R)-1-[(3,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).