[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H27BrN2O4 — CID 126158670

About [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 126158670) has the molecular formula C24H27BrN2O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 126158670
• Molecular Formula: C24H27BrN2O4
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.12
• IUPAC Name: [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1
• InChI: InChI=1S/C24H27BrN2O4/c1-4-16-6-8-20(9-7-16)27-13-18(12-22(27)29)24(30)31-14-21(28)26-23-15(3)10-19(25)11-17(23)5-2/h6-11,18H,4-5,12-14H2,1-3H3,(H,26,28)/t18-/m0/s1
• InChIKey: KFUXTZYJFCIIHD-SFHVURJKSA-N
• XLogP: 4.42
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 126158670) is [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1.

What is the InChIKey of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is KFUXTZYJFCIIHD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27BrN2O4/c1-4-16-6-8-20(9-7-16)27-13-18(12-22(27)29)24(30)31-14-21(28)26-23-15(3)10-19(25)11-17(23)5-2/h6-11,18H,4-5,12-14H2,1-3H3,(H,26,28)/t18-/m0/s1.

What are the key properties of [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 487.39 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 126158670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).