4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid

C14H19NO3 — CID 113400000

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CCC(CO)CC2)ccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-8-12(2-3-13(10)14(17)18)15-6-4-11(9-16)5-7-15/h2-3,8,11,16H,4-7,9H2,1H3,(H,17,18)
InChIKeyRBXBVKQBWDJVTL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds3

About 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid

4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid (PubChem CID 113400000) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
PubChem CID113400000
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(N2CCC(CO)CC2)ccc1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-8-12(2-3-13(10)14(17)18)15-6-4-11(9-16)5-7-15/h2-3,8,11,16H,4-7,9H2,1H3,(H,17,18)
InChIKeyRBXBVKQBWDJVTL-UHFFFAOYSA-N
XLogP1.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
[1-(4-methoxy-3-methylphenyl)piperidin-4-yl]methanol
CID 126696055
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 177052019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid (CID 113400000) is 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid is Cc1cc(N2CCC(CO)CC2)ccc1C(=O)O.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid?
The InChIKey is RBXBVKQBWDJVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-8-12(2-3-13(10)14(17)18)15-6-4-11(9-16)5-7-15/h2-3,8,11,16H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid?
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.90, 3 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]-2-methylbenzoic acid is sourced from PubChem (CID 113400000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).