2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid

C16H23NO3 — CID 102959361

IUPAC2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(C)C(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-11-7-8-17(10-15(11)18)9-13-3-5-14(6-4-13)12(2)16(19)20/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyURKNFFRCMCWUDH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid

2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 102959361) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
PubChem CID102959361
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(C)C(O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-11-7-8-17(10-15(11)18)9-13-3-5-14(6-4-13)12(2)16(19)20/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,19,20)
InChIKeyURKNFFRCMCWUDH-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 103898354
2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
CID 105345955
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
CID 105345641
2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345668
2-[4-[(3,4-dimethylpiperidin-1-yl)methyl]phenyl]propanehydrazide
CID 105352099
2-[4-[(4-ethoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345726
1-benzyl-4-methylpiperidin-3-ol;methanesulfonic acid
CID 87886924
2-[4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 105345603
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
CID 105346217
2-[4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]propanoic acid
CID 105346038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid (CID 102959361) is 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCC(C)C(O)C2)cc1.
What is the InChIKey of 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is URKNFFRCMCWUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-7-8-17(10-15(11)18)9-13-3-5-14(6-4-13)12(2)16(19)20/h3-6,11-12,15,18H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid?
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 102959361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).