4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid

C22H24ClNO3 — CID 143161495

IUPAC4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(C)(CC(=O)O)C(=O)N2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H24ClNO3/c1-15-6-8-18(9-7-15)22(2,13-20(25)26)21(27)24-11-10-17(14-24)16-4-3-5-19(23)12-16/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyZLYWDMIAZWDYAH-UHFFFAOYSA-N
MW385.89 g/mol
LogP4.40
Rot. Bonds5

About 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid

4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 143161495) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID143161495
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(C)(CC(=O)O)C(=O)N2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H24ClNO3/c1-15-6-8-18(9-7-15)22(2,13-20(25)26)21(27)24-11-10-17(14-24)16-4-3-5-19(23)12-16/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,25,26)
InChIKeyZLYWDMIAZWDYAH-UHFFFAOYSA-N
XLogP4.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-(3-chlorophenyl)azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 146150629
4-[(3R)-3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 129352590
5-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 99978950
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 120588873
1-[2-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 97270431
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
2-(3-chlorophenyl)-2-methyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110436627
2-methyl-2-(4-methylphenyl)-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110244181
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 99942167

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid (CID 143161495) is 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(C)(CC(=O)O)C(=O)N2CCC(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is ZLYWDMIAZWDYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-15-6-8-18(9-7-15)22(2,13-20(25)26)21(27)24-11-10-17(14-24)16-4-3-5-19(23)12-16/h3-9,12,17H,10-11,13-14H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid?
4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 385.89 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-methyl-3-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 143161495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).