3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

C16H23NO2 — CID 114593971

IUPAC3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)C(C)N(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H23NO2/c1-11-7-12(2)13(3)17(9-11)10-14-5-4-6-15(8-14)16(18)19/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,19)
InChIKeyWNDUKYQLKCLSOF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds3

About 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (PubChem CID 114593971) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
PubChem CID114593971
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
SMILESCC1CC(C)C(C)N(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H23NO2/c1-11-7-12(2)13(3)17(9-11)10-14-5-4-6-15(8-14)16(18)19/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,19)
InChIKeyWNDUKYQLKCLSOF-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-fluoro-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597359
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 114593539
3-methyl-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114597360
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
CID 79580172
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
2-methyl-1-phenyl-3-(2,3,5-trimethylpiperidin-1-yl)propan-1-one
CID 114596662
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid (CID 114593971) is 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is CC1CC(C)C(C)N(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
The InChIKey is WNDUKYQLKCLSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-7-12(2)13(3)17(9-11)10-14-5-4-6-15(8-14)16(18)19/h4-6,8,11-13H,7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid?
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114593971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).