3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid

C14H19NO3 — CID 83856040

IUPAC3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
SMILESCN1CCCC(C(O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO3/c1-15-7-3-6-12(9-15)13(16)10-4-2-5-11(8-10)14(17)18/h2,4-5,8,12-13,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyGHBHSXUBDNZMRM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.76
Rot. Bonds3

About 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid

3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid (PubChem CID 83856040) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
PubChem CID83856040
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
SMILESCN1CCCC(C(O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C14H19NO3/c1-15-7-3-6-12(9-15)13(16)10-4-2-5-11(8-10)14(17)18/h2,4-5,8,12-13,16H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyGHBHSXUBDNZMRM-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)phenyl]-(1-methylpiperidin-3-yl)methanol
CID 115040388
3-[hydroxy(thian-4-yl)methyl]benzoic acid
CID 90036409
4-[hydroxy-(1-methylpiperidin-3-yl)methyl]phenol
CID 83855822
3-[amino(cyclobutyl)methyl]benzoic acid
CID 105457514
(4-fluorophenyl)-(1-methylpiperidin-3-yl)methanol
CID 142412324
(1-tert-butylpiperidin-3-yl)-(3-fluorophenyl)methanol
CID 68900380
3-[cyclobutyl(methylamino)methyl]benzoic acid
CID 116953914
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
[3-[(R)-hydroxy-(4-methylphenyl)methyl]piperidin-1-yl]-phenylmethanone
CID 146542038
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
3-[methylamino-(1-methylpiperidin-3-yl)methyl]phenol
CID 105495145
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid (CID 83856040) is 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid is CN1CCCC(C(O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid?
The InChIKey is GHBHSXUBDNZMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15-7-3-6-12(9-15)13(16)10-4-2-5-11(8-10)14(17)18/h2,4-5,8,12-13,16H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid?
3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 83856040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).