4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

C14H19NO3 — CID 43246172

IUPAC4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
InChIKeyJTDPUECZOFOMOS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.59
Rot. Bonds4

About 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 43246172) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID43246172
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(CO)CC2)cc1
InChIInChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
InChIKeyJTDPUECZOFOMOS-UHFFFAOYSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 43246172) is 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(CO)CC2)cc1.
What is the InChIKey of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JTDPUECZOFOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18).
What are the key properties of 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 43246172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).