3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid

C17H24ClNO2 — CID 81047875

IUPAC3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(C)c2ccccc2Cl)C1
InChIInChI=1S/C17H24ClNO2/c1-12(10-17(20)21)14-6-5-9-19(11-14)13(2)15-7-3-4-8-16(15)18/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,20,21)
InChIKeyUXNFYBUJHMUYJS-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.22
Rot. Bonds5

About 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid

3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid (PubChem CID 81047875) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
PubChem CID81047875
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(C)c2ccccc2Cl)C1
InChIInChI=1S/C17H24ClNO2/c1-12(10-17(20)21)14-6-5-9-19(11-14)13(2)15-7-3-4-8-16(15)18/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,20,21)
InChIKeyUXNFYBUJHMUYJS-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

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Related Compounds

3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429
3-[1-(1-pyridin-4-ylethyl)piperidin-3-yl]butanoic acid
CID 81046611
3-[1-[1-(3-methylthiophen-2-yl)ethyl]piperidin-3-yl]butanoic acid
CID 81046465
3-[1-[1-(furan-2-yl)propan-2-yl]piperidin-3-yl]butanoic acid
CID 81046243
3-(2-chlorophenyl)-3-piperidin-1-ylpropanoic acid
CID 64527224
3-(2-chlorophenyl)-3-cyclohexylpropanoic acid
CID 82092094
(3S)-1-[(1S)-1-(2-chlorophenyl)ethyl]-3-[(sulfamoylamino)methyl]piperidine
CID 95339246
3-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]butanoic acid
CID 81048636
3-[1-(2-methylbenzoyl)piperidin-3-yl]butanoic acid
CID 81043084
3-(1-nonan-2-ylpiperidin-3-yl)butanoic acid
CID 81047869
3-[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]butanoic acid
CID 81046996
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid (CID 81047875) is 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(C)c2ccccc2Cl)C1.
What is the InChIKey of 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
The InChIKey is UXNFYBUJHMUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(10-17(20)21)14-6-5-9-19(11-14)13(2)15-7-3-4-8-16(15)18/h3-4,7-8,12-14H,5-6,9-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid?
3-[1-[1-(2-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-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81047875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).