4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid

C16H20ClNO3 — CID 13082308

IUPAC4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
SMILESO=C(O)CC(CN1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-14-6-4-12(5-7-14)16(21)13(10-15(19)20)11-18-8-2-1-3-9-18/h4-7,13H,1-3,8-11H2,(H,19,20)
InChIKeySDTHIBJVFFGVLI-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.10
Rot. Bonds6

About 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid

4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid (PubChem CID 13082308) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
PubChem CID13082308
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
SMILESO=C(O)CC(CN1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c17-14-6-4-12(5-7-14)16(21)13(10-15(19)20)11-18-8-2-1-3-9-18/h4-7,13H,1-3,8-11H2,(H,19,20)
InChIKeySDTHIBJVFFGVLI-UHFFFAOYSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic 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

4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
4-oxo-3-(piperidin-1-ylmethyl)-4-(1H-pyrrol-3-yl)butanoic acid
CID 22467038
(2R)-2-bromo-1-(4-chlorophenyl)-3-piperidin-1-ylpropan-1-one
CID 97355460
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098824
4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098816
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid (CID 13082308) is 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid is O=C(O)CC(CN1CCCCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid?
The InChIKey is SDTHIBJVFFGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c17-14-6-4-12(5-7-14)16(21)13(10-15(19)20)11-18-8-2-1-3-9-18/h4-7,13H,1-3,8-11H2,(H,19,20).
What are the key properties of 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid?
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid is sourced from PubChem (CID 13082308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).