4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid

C13H17NO4 — CID 117380991

IUPAC4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C2CCCNC2)c1O
InChIInChI=1S/C13H17NO4/c1-18-11-6-9(13(16)17)5-10(12(11)15)8-3-2-4-14-7-8/h5-6,8,14-15H,2-4,7H2,1H3,(H,16,17)
InChIKeyQXDBRLKQSTUWAM-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.57
Rot. Bonds3

About 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid

4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid (PubChem CID 117380991) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid
PubChem CID117380991
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C2CCCNC2)c1O
InChIInChI=1S/C13H17NO4/c1-18-11-6-9(13(16)17)5-10(12(11)15)8-3-2-4-14-7-8/h5-6,8,14-15H,2-4,7H2,1H3,(H,16,17)
InChIKeyQXDBRLKQSTUWAM-UHFFFAOYSA-N
XLogP1.57
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclohexyl-3,5-dimethoxybenzoic acid
CID 170351500
2-bromo-4-methoxy-6-piperidin-3-ylphenol
CID 117460908
4-methoxy-3-piperidin-3-ylphenol
CID 117296244
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
(3S)-3-(2,5-dimethoxy-4-methylphenyl)piperidine
CID 96674039
3-(2-chloro-4,5-dimethoxyphenyl)piperidine
CID 117392623
methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
CID 117417261
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
3-(4-fluoro-3,5-dimethoxyphenyl)piperidine
CID 84799696
2-fluoro-4-methyl-6-piperidin-3-ylbenzene-1,3-diol
CID 84790142
(3R)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713053
(3S)-3-(4-bromo-2,5-dimethoxyphenyl)piperidine
CID 94713052

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid?
The IUPAC name of 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid (CID 117380991) is 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid.
What is the SMILES notation for 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid?
The canonical SMILES for 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid is COc1cc(C(=O)O)cc(C2CCCNC2)c1O.
What is the InChIKey of 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid?
The InChIKey is QXDBRLKQSTUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-11-6-9(13(16)17)5-10(12(11)15)8-3-2-4-14-7-8/h5-6,8,14-15H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid?
4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-5-piperidin-3-ylbenzoic acid is sourced from PubChem (CID 117380991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).