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

C16H23NO3 — CID 84755635

IUPAC3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
SMILESCc1ccc(OC2CCCN(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO3/c1-12-5-6-15(13(2)10-12)20-14-4-3-8-17(11-14)9-7-16(18)19/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyNVIJINUEZHRWQM-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.62
Rot. Bonds5

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

3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid (PubChem CID 84755635) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
PubChem CID84755635
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
SMILESCc1ccc(OC2CCCN(CCC(=O)O)C2)c(C)c1
InChIInChI=1S/C16H23NO3/c1-12-5-6-15(13(2)10-12)20-14-4-3-8-17(11-14)9-7-16(18)19/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19)
InChIKeyNVIJINUEZHRWQM-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647
3-[3-[(4-methylphenyl)methoxy]piperidin-1-yl]propanoic acid
CID 84755346
3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755672
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
4-amino-4-(2-cyclobutyloxy-5-methylphenyl)butanoic acid
CID 117412986
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid (CID 84755635) is 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid is Cc1ccc(OC2CCCN(CCC(=O)O)C2)c(C)c1.
What is the InChIKey of 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is NVIJINUEZHRWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-6-15(13(2)10-12)20-14-4-3-8-17(11-14)9-7-16(18)19/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid?
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).