3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

C21H25NO3 — CID 122034614

IUPAC3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(CO)(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H25NO3/c23-16-21(13-17-6-2-1-3-7-17)10-5-11-22(15-21)14-18-8-4-9-19(12-18)20(24)25/h1-4,6-9,12,23H,5,10-11,13-16H2,(H,24,25)
InChIKeyNVKAGWNIKLDCSI-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.20
Rot. Bonds6

About 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid

3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122034614) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122034614
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC(CO)(Cc3ccccc3)C2)c1
InChIInChI=1S/C21H25NO3/c23-16-21(13-17-6-2-1-3-7-17)10-5-11-22(15-21)14-18-8-4-9-19(12-18)20(24)25/h1-4,6-9,12,23H,5,10-11,13-16H2,(H,24,25)
InChIKeyNVKAGWNIKLDCSI-UHFFFAOYSA-N
XLogP3.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[3-benzyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 45197621
3-[(3-cyano-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 131906181
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-[(3,3-difluoropyrrolidin-1-yl)methyl]benzoic acid;hydrochloride
CID 137332046
[3-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24724838
[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 42215033
3-[[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 132777552
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468

Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid (CID 122034614) is 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC(CO)(Cc3ccccc3)C2)c1.
What is the InChIKey of 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is NVKAGWNIKLDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-16-21(13-17-6-2-1-3-7-17)10-5-11-22(15-21)14-18-8-4-9-19(12-18)20(24)25/h1-4,6-9,12,23H,5,10-11,13-16H2,(H,24,25).
What are the key properties of 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid?
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122034614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).