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

C22H23ClN2O4 — CID 35774539

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-14-3-6-16(7-4-14)11-25-12-17(9-21(25)27)22(28)29-13-20(26)24-18-8-5-15(2)19(23)10-18/h3-8,10,17H,9,11-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyYITNLBOMPGYNEK-QGZVFWFLSA-N
MW414.89 g/mol
LogP3.49
Rot. Bonds6

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 35774539) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID35774539
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-14-3-6-16(7-4-14)11-25-12-17(9-21(25)27)22(28)29-13-20(26)24-18-8-5-15(2)19(23)10-18/h3-8,10,17H,9,11-13H2,1-2H3,(H,24,26)/t17-/m1/s1
InChIKeyYITNLBOMPGYNEK-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

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

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 41200771
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[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-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798689
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 17257865
[2-(4-butylanilino)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729167
[2-(4-iodoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 2397418
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 35774539) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YITNLBOMPGYNEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-14-3-6-16(7-4-14)11-25-12-17(9-21(25)27)22(28)29-13-20(26)24-18-8-5-15(2)19(23)10-18/h3-8,10,17H,9,11-13H2,1-2H3,(H,24,26)/t17-/m1/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)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-(3-chloro-4-methylanilino)-2-oxoethyl] (3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 35774539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).