4-(4-methylpiperidin-3-yl)benzoic acid

C13H17NO2 — CID 165482617

IUPAC4-(4-methylpiperidin-3-yl)benzoic acid
SMILESCC1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-6-7-14-8-12(9)10-2-4-11(5-3-10)13(15)16/h2-5,9,12,14H,6-8H2,1H3,(H,15,16)
InChIKeyCVTSQGOYPKWFGM-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.10
Rot. Bonds2

About 4-(4-methylpiperidin-3-yl)benzoic acid

4-(4-methylpiperidin-3-yl)benzoic acid (PubChem CID 165482617) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(4-methylpiperidin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-methylpiperidin-3-yl)benzoic acid
PubChem CID165482617
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(4-methylpiperidin-3-yl)benzoic acid
SMILESCC1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-6-7-14-8-12(9)10-2-4-11(5-3-10)13(15)16/h2-5,9,12,14H,6-8H2,1H3,(H,15,16)
InChIKeyCVTSQGOYPKWFGM-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-methyl-3-phenylpiperidine
CID 129371451
3-(4-tert-butylphenyl)-4-methylpiperidine
CID 66273809
(3R,4R)-3-(4-chlorophenyl)-4-methylpiperidine
CID 70225291
4-(4-methylpiperidin-3-yl)benzonitrile
CID 134389997
3-(4-ethylphenyl)-4-methylpiperidine
CID 66273597
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
(4R)-3-methyl-4-phenylpiperidine
CID 142163683
4-(1-methylpiperazin-2-yl)benzoic acid
CID 116989147
4-[(2S,5S)-5-methyl-3-oxopiperazin-2-yl]benzoic acid
CID 125457971
4-methyl-3-(4-propoxyphenyl)piperidine
CID 66274020
4-(4-cyclopropylphenyl)-3-methylpiperidine
CID 79978066

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-3-yl)benzoic acid?
The IUPAC name of 4-(4-methylpiperidin-3-yl)benzoic acid (CID 165482617) is 4-(4-methylpiperidin-3-yl)benzoic acid.
What is the SMILES notation for 4-(4-methylpiperidin-3-yl)benzoic acid?
The canonical SMILES for 4-(4-methylpiperidin-3-yl)benzoic acid is CC1CCNCC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methylpiperidin-3-yl)benzoic acid?
The InChIKey is CVTSQGOYPKWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-6-7-14-8-12(9)10-2-4-11(5-3-10)13(15)16/h2-5,9,12,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-(4-methylpiperidin-3-yl)benzoic acid?
4-(4-methylpiperidin-3-yl)benzoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-3-yl)benzoic acid is sourced from PubChem (CID 165482617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).