[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H26BrClN2O4 — CID 124579368

About [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579368) has the molecular formula C24H26BrClN2O4 and a molecular weight of 521.84 g/mol. Its IUPAC name is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124579368
• Molecular Formula: C24H26BrClN2O4
• Molecular Weight: 521.84 g/mol
• Exact Mass: 520.08
• IUPAC Name: [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O
• InChI: InChI=1S/C24H26BrClN2O4/c1-4-15-7-6-8-16(5-2)23(15)28-12-17(11-21(28)30)24(31)32-13-20(29)27-19-10-9-18(25)22(26)14(19)3/h6-10,17H,4-5,11-13H2,1-3H3,(H,27,29)/t17-/m0/s1
• InChIKey: DZPTVLGGVOHVHA-KRWDZBQOSA-N
• XLogP: 5.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.84
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579368) is [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate.

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

The canonical SMILES for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O.

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

The InChIKey is DZPTVLGGVOHVHA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26BrClN2O4/c1-4-15-7-6-8-16(5-2)23(15)28-12-17(11-21(28)30)24(31)32-13-20(29)27-19-10-9-18(25)22(26)14(19)3/h6-10,17H,4-5,11-13H2,1-3H3,(H,27,29)/t17-/m0/s1.

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

[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 521.84 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(2,6-diethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).