[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23BrN2O4 — CID 124585439

IUPAC[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O4/c1-13-4-6-18(7-5-13)25-11-16(10-20(25)27)22(28)29-12-19(26)24-21-14(2)8-17(23)9-15(21)3/h4-9,16H,10-12H2,1-3H3,(H,24,26)/t16-/m1/s1
InChIKeyCWKXXIISPXMQOH-MRXNPFEDSA-N
MW459.34 g/mol
LogP3.91
Rot. Bonds5

About [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124585439) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124585439
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1
InChIInChI=1S/C22H23BrN2O4/c1-13-4-6-18(7-5-13)25-11-16(10-20(25)27)22(28)29-12-19(26)24-21-14(2)8-17(23)9-15(21)3/h4-9,16H,10-12H2,1-3H3,(H,24,26)/t16-/m1/s1
InChIKeyCWKXXIISPXMQOH-MRXNPFEDSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124631123
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126158670
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126160485
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 35989460
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084202
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(3,5-dichloroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126131197
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 23908879
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124585439) is [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1.
What is the InChIKey of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CWKXXIISPXMQOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-13-4-6-18(7-5-13)25-11-16(10-20(25)27)22(28)29-12-19(26)24-21-14(2)8-17(23)9-15(21)3/h4-9,16H,10-12H2,1-3H3,(H,24,26)/t16-/m1/s1.
What are the key properties of [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).