2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

C16H23NO3 — CID 105345641

IUPAC2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(16(19)20)15-4-2-13(3-5-15)10-17-8-6-14(11-18)7-9-17/h2-5,12,14,18H,6-11H2,1H3,(H,19,20)
InChIKeyTYWGOXSKQYZCSL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid

2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (PubChem CID 105345641) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
PubChem CID105345641
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C16H23NO3/c1-12(16(19)20)15-4-2-13(3-5-15)10-17-8-6-14(11-18)7-9-17/h2-5,12,14,18H,6-11H2,1H3,(H,19,20)
InChIKeyTYWGOXSKQYZCSL-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345602
2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345668
2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]phenyl]propanoic acid
CID 105345955
2-[4-[(4-ethoxypiperidin-1-yl)methyl]phenyl]propanoic acid
CID 105345726
2-[4-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 102959361
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
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 111434309
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 105351597
2-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]propanoic acid
CID 105346217
[1-[(4-aminophenyl)methyl]piperidin-4-yl]methanol;hydrochloride
CID 170916888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid (CID 105345641) is 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CN2CCC(CO)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is TYWGOXSKQYZCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(16(19)20)15-4-2-13(3-5-15)10-17-8-6-14(11-18)7-9-17/h2-5,12,14,18H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid?
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).