3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid

C15H21NO2 — CID 40801162

IUPAC3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@H]1C[C@H](C)CN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO2/c1-11-6-12(2)9-16(8-11)10-13-4-3-5-14(7-13)15(17)18/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyVAWZGBRAFHERAI-RYUDHWBXSA-N
MW247.34 g/mol
LogP2.86
Rot. Bonds3

About 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid

3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 40801162) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
PubChem CID40801162
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@H]1C[C@H](C)CN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO2/c1-11-6-12(2)9-16(8-11)10-13-4-3-5-14(7-13)15(17)18/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyVAWZGBRAFHERAI-RYUDHWBXSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)methyl]benzoic acid
CID 79580172
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
2-[3-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]ethanethioamide
CID 82135747

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid (CID 40801162) is 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid is C[C@H]1C[C@H](C)CN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is VAWZGBRAFHERAI-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-6-12(2)9-16(8-11)10-13-4-3-5-14(7-13)15(17)18/h3-5,7,11-12H,6,8-10H2,1-2H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid?
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 40801162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).