3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid

C17H24ClNO2 — CID 81048429

IUPAC3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-12(10-17(20)21)15-4-3-9-19(11-15)13(2)14-5-7-16(18)8-6-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyIRGSMCGQQUOSFB-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.22
Rot. Bonds5

About 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid

3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid (PubChem CID 81048429) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
PubChem CID81048429
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H24ClNO2/c1-12(10-17(20)21)15-4-3-9-19(11-15)13(2)14-5-7-16(18)8-6-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyIRGSMCGQQUOSFB-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]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

3-[1-(1-pyridin-4-ylethyl)piperidin-3-yl]butanoic acid
CID 81046611
3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81047875
3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
CID 81046465
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
CID 114867007
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[1-(4-chlorophenyl)ethyl]piperidin-3-amine
CID 61297742
3-[1-[1-(furan-2-yl)propan-2-yl]piperidin-3-yl]butanoic acid
CID 81046243
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-[(3-chloro-5-fluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 114454980
N-[[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]propan-2-amine
CID 63240956
1-(1-phenylethyl)-3-propan-2-ylpiperidine
CID 134236210
N-[[(3R)-1-[(1R)-1-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100838903

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid (CID 81048429) is 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(C)c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The InChIKey is IRGSMCGQQUOSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(10-17(20)21)15-4-3-9-19(11-15)13(2)14-5-7-16(18)8-6-14/h5-8,12-13,15H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid has a molecular weight of 309.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81048429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).