3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid

C15H21NO3 — CID 112747193

IUPAC3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CCC1O
InChIInChI=1S/C15H21NO3/c1-15(2)10-16(7-6-13(15)17)9-11-4-3-5-12(8-11)14(18)19/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyQJVAMZUYHUPUTC-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.98
Rot. Bonds3

About 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid

3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 112747193) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
PubChem CID112747193
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CCC1O
InChIInChI=1S/C15H21NO3/c1-15(2)10-16(7-6-13(15)17)9-11-4-3-5-12(8-11)14(18)19/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyQJVAMZUYHUPUTC-UHFFFAOYSA-N
XLogP1.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N-methylbenzamide
CID 120776448
3-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-N,N-dimethylbenzamide;hydrochloride
CID 120776525
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
(3R,4S)-1-benzyl-3-methylpiperidine-3,4-diol
CID 69332909
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
3-[[(2R)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]benzoic acid
CID 124945933

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid (CID 112747193) is 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid is CC1(C)CN(Cc2cccc(C(=O)O)c2)CCC1O.
What is the InChIKey of 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is QJVAMZUYHUPUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)10-16(7-6-13(15)17)9-11-4-3-5-12(8-11)14(18)19/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid?
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 112747193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).