[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate

C28H25ClN2O5 — CID 41137451

About [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137451) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 41137451
• Molecular Formula: C28H25ClN2O5
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.15
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: CCc1ccccc1NC(=O)c1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1
• InChI: InChI=1S/C28H25ClN2O5/c1-2-18-6-3-4-9-24(18)30-27(34)20-7-5-8-23(14-20)31-16-21(15-26(31)33)28(35)36-17-25(32)19-10-12-22(29)13-11-19/h3-14,21H,2,15-17H2,1H3,(H,30,34)/t21-/m0/s1
• InChIKey: KAWQFZXCFZQBFB-NRFANRHFSA-N
• XLogP: 4.93
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 41137451) is [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1NC(=O)c1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)c1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is KAWQFZXCFZQBFB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-2-18-6-3-4-9-24(18)30-27(34)20-7-5-8-23(14-20)31-16-21(15-26(31)33)28(35)36-17-25(32)19-10-12-22(29)13-11-19/h3-14,21H,2,15-17H2,1H3,(H,30,34)/t21-/m0/s1.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 504.97 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-[3-[(2-ethylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).