3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid

C17H25NO2 — CID 122101094

IUPAC3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CCN2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)10-12-18-11-2-3-16(13-18)8-9-17(19)20/h4-7,16H,2-3,8-13H2,1H3,(H,19,20)
InChIKeyKTKCKLFXSOJZAK-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.11
Rot. Bonds6

About 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid

3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 122101094) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
PubChem CID122101094
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccc(CCN2CCCC(CCC(=O)O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)10-12-18-11-2-3-16(13-18)8-9-17(19)20/h4-7,16H,2-3,8-13H2,1H3,(H,19,20)
InChIKeyKTKCKLFXSOJZAK-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101136
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]butan-2-one
CID 83982730
3-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 65072325
3-[1-(2-cyclopentylethyl)piperidin-3-yl]propanoic acid
CID 114191537
3-[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-3-yl]propanoic acid
CID 82892323
3-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 104926788
3-[1-(3-hydroxy-3-methylbutyl)piperidin-3-yl]propanoic acid
CID 79356125
2-[(3S)-1-[2-(4-tert-butylphenyl)ethyl]piperidin-3-yl]acetamide
CID 100707753
3-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755346
3-[1-(2,4-dimethylphenyl)piperidin-3-yl]propanoic acid
CID 117002672
(3S)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-ol
CID 111434356

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid (CID 122101094) is 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid is Cc1ccc(CCN2CCCC(CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is KTKCKLFXSOJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-4-6-15(7-5-14)10-12-18-11-2-3-16(13-18)8-9-17(19)20/h4-7,16H,2-3,8-13H2,1H3,(H,19,20).
What are the key properties of 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).