[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C22H23BrN2O4 — CID 41200771

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O4/c1-14-3-5-16(6-4-14)11-25-12-17(10-21(25)27)22(28)29-13-20(26)24-19-8-7-18(23)9-15(19)2/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyYXXFFGHBJXRDEU-KRWDZBQOSA-N
MW459.34 g/mol
LogP3.60
Rot. Bonds6

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 41200771) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID41200771
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O4/c1-14-3-5-16(6-4-14)11-25-12-17(10-21(25)27)22(28)29-13-20(26)24-19-8-7-18(23)9-15(19)2/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyYXXFFGHBJXRDEU-KRWDZBQOSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774664
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 35774539
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23876782
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 41200771) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YXXFFGHBJXRDEU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-14-3-5-16(6-4-14)11-25-12-17(10-21(25)27)22(28)29-13-20(26)24-19-8-7-18(23)9-15(19)2/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41200771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).