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

C23H23BrN2O6 — CID 124579076

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C23H23BrN2O6/c1-3-31-22(29)15-4-7-18(8-5-15)26-12-16(11-21(26)28)23(30)32-13-20(27)25-19-9-6-17(24)10-14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyOGZOXZMLMVJYRZ-INIZCTEOSA-N
MW503.35 g/mol
LogP3.47
Rot. Bonds7

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579076) has the molecular formula C23H23BrN2O6 and a molecular weight of 503.35 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579076
Molecular FormulaC23H23BrN2O6
Molecular Weight503.35 g/mol
Exact Mass502.07
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C23H23BrN2O6/c1-3-31-22(29)15-4-7-18(8-5-15)26-12-16(11-21(26)28)23(30)32-13-20(27)25-19-9-6-17(24)10-14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyOGZOXZMLMVJYRZ-INIZCTEOSA-N
XLogP3.47
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579337
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124577917
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23996294
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 41110904
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124585439
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124581944
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126158670
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124580178

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579076) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)c1ccc(N2C[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-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OGZOXZMLMVJYRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23BrN2O6/c1-3-31-22(29)15-4-7-18(8-5-15)26-12-16(11-21(26)28)23(30)32-13-20(27)25-19-9-6-17(24)10-14(19)2/h4-10,16H,3,11-13H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 503.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).