[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H22F2N2O4 — CID 8577556

About [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8577556) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8577556
• Molecular Formula: C22H22F2N2O4
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.15
• IUPAC Name: [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)CC1=O
• InChI: InChI=1S/C22H22F2N2O4/c1-3-14-6-4-5-7-19(14)26-12-15(10-20(26)27)22(29)30-13(2)21(28)25-18-9-8-16(23)11-17(18)24/h4-9,11,13,15H,3,10,12H2,1-2H3,(H,25,28)/t13-,15+/m1/s1
• InChIKey: LGHUSBYTKGGNFO-HIFRSBDPSA-N
• XLogP: 3.45
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8577556) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2F)CC1=O.

What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is LGHUSBYTKGGNFO-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-3-14-6-4-5-7-19(14)26-12-15(10-20(26)27)22(29)30-13(2)21(28)25-18-9-8-16(23)11-17(18)24/h4-9,11,13,15H,3,10,12H2,1-2H3,(H,25,28)/t13-,15+/m1/s1.

What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8577556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).