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

C22H23ClN2O4 — CID 7798689

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-14-7-8-19(15(2)9-14)24-20(26)13-29-22(28)17-10-21(27)25(12-17)11-16-5-3-4-6-18(16)23/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyHIUPIZZTRGQNGR-QGZVFWFLSA-N
MW414.89 g/mol
LogP3.49
Rot. Bonds6

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

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7798689) 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-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7798689
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(C)c1
InChIInChI=1S/C22H23ClN2O4/c1-14-7-8-19(15(2)9-14)24-20(26)13-29-22(28)17-10-21(27)25(12-17)11-16-5-3-4-6-18(16)23/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyHIUPIZZTRGQNGR-QGZVFWFLSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 41200771
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898688
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509603
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
(2-benzamido-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798567

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 7798689) is [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HIUPIZZTRGQNGR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14-7-8-19(15(2)9-14)24-20(26)13-29-22(28)17-10-21(27)25(12-17)11-16-5-3-4-6-18(16)23/h3-9,17H,10-13H2,1-2H3,(H,24,26)/t17-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.49, 6 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-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7798689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).