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

C22H23ClN2O4 — CID 9067802

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-13-4-7-19(15(3)8-13)24-20(26)12-29-22(28)16-9-21(27)25(11-16)17-6-5-14(2)18(23)10-17/h4-8,10,16H,9,11-12H2,1-3H3,(H,24,26)/t16-/m1/s1
InChIKeyJAHCDAGAPDETGD-MRXNPFEDSA-N
MW414.89 g/mol
LogP3.80
Rot. Bonds5

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

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9067802) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9067802
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-13-4-7-19(15(3)8-13)24-20(26)12-29-22(28)16-9-21(27)25(11-16)17-6-5-14(2)18(23)10-17/h4-8,10,16H,9,11-12H2,1-3H3,(H,24,26)/t16-/m1/s1
InChIKeyJAHCDAGAPDETGD-MRXNPFEDSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2,4-dichloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580328
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
[2-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7263847
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[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-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9067802) is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JAHCDAGAPDETGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13-4-7-19(15(3)8-13)24-20(26)12-29-22(28)16-9-21(27)25(11-16)17-6-5-14(2)18(23)10-17/h4-8,10,16H,9,11-12H2,1-3H3,(H,24,26)/t16-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9067802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).