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

C17H25NO2 — CID 65071978

IUPAC3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H25NO2/c1-13-6-3-4-8-16(13)14(2)18-11-5-7-15(12-18)9-10-17(19)20/h3-4,6,8,14-15H,5,7,9-12H2,1-2H3,(H,19,20)
InChIKeyUNVYUVQTGOHBQI-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.63
Rot. Bonds5

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

3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid (PubChem CID 65071978) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
PubChem CID65071978
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H25NO2/c1-13-6-3-4-8-16(13)14(2)18-11-5-7-15(12-18)9-10-17(19)20/h3-4,6,8,14-15H,5,7,9-12H2,1-2H3,(H,19,20)
InChIKeyUNVYUVQTGOHBQI-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
3-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072375
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
N-methyl-1-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]methanamine
CID 61206350
2-[1-[1-(2-methylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069636
3-[1-[1-(5-bromofuran-2-yl)ethyl]piperidin-3-yl]propanoic acid
CID 104654096
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
3-[1-[1-(2,6-dihydroxyphenyl)ethyl]pyrrolidin-3-yl]propanoic acid
CID 107711629
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
3-[1-[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101328
3-[(3R)-1-[(3S)-3-(2-bromophenyl)butanoyl]piperidin-3-yl]propanoic acid
CID 97338913
3-[1-(2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002587

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid (CID 65071978) is 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid is Cc1ccccc1C(C)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
The InChIKey is UNVYUVQTGOHBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-6-3-4-8-16(13)14(2)18-11-5-7-15(12-18)9-10-17(19)20/h3-4,6,8,14-15H,5,7,9-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid?
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.63, 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-methylphenyl)ethyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 65071978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).