3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid

C16H23NO2 — CID 117002672

IUPAC3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(N2CCCC(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-5-7-15(13(2)10-12)17-9-3-4-14(11-17)6-8-16(18)19/h5,7,10,14H,3-4,6,8-9,11H2,1-2H3,(H,18,19)
InChIKeyFWWURPZTICTVHJ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.38
Rot. Bonds4

About 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid

3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid (PubChem CID 117002672) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
PubChem CID117002672
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
SMILESCc1ccc(N2CCCC(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-12-5-7-15(13(2)10-12)17-9-3-4-14(11-17)6-8-16(18)19/h5,7,10,14H,3-4,6,8-9,11H2,1-2H3,(H,18,19)
InChIKeyFWWURPZTICTVHJ-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
2-[3-(2-hydroxyethyl)piperidin-1-yl]-5-methylbenzaldehyde
CID 114054274
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
3-[1-(2,3-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002593
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
3-[1-(5-chloro-2-cyanophenyl)piperidin-3-yl]propanoic acid
CID 63083625
3-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]propanoic acid
CID 83064668
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 122101094
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid (CID 117002672) is 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid is Cc1ccc(N2CCCC(CCC(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid?
The InChIKey is FWWURPZTICTVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-5-7-15(13(2)10-12)17-9-3-4-14(11-17)6-8-16(18)19/h5,7,10,14H,3-4,6,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid?
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 117002672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).