4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid

C21H25NO3 — CID 56758982

IUPAC4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@@]1(O)CCN(Cc2ccc(C(=O)O)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(25)11-12-22(14-17-7-9-18(10-8-17)20(23)24)15-19(21)13-16-5-3-2-4-6-16/h2-10,19,25H,11-15H2,1H3,(H,23,24)/t19-,21+/m0/s1
InChIKeyDAHBXCRZTVBSGY-PZJWPPBQSA-N
MW339.44 g/mol
LogP3.20
Rot. Bonds5

About 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid

4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 56758982) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
PubChem CID56758982
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
SMILESC[C@@]1(O)CCN(Cc2ccc(C(=O)O)cc2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(25)11-12-22(14-17-7-9-18(10-8-17)20(23)24)15-19(21)13-16-5-3-2-4-6-16/h2-10,19,25H,11-15H2,1H3,(H,23,24)/t19-,21+/m0/s1
InChIKeyDAHBXCRZTVBSGY-PZJWPPBQSA-N
XLogP3.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

N-[(1-benzyl-4-hydroxy-4-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343550
(3R,4S)-1-benzyl-4-methylpiperidine-3,4-diol
CID 69059860
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
(3R,4S)-3-benzyl-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 133111175
2-(1-benzyl-4,4-dimethylpiperidin-3-yl)ethanol
CID 117025569
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
(3R,4S)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 133119318
(3S,4R)-3-benzyl-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpiperidin-4-ol
CID 56752836
4-[[3-[benzyl(methyl)amino]azetidin-1-yl]methyl]benzoic acid
CID 122035291
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
(3S,4R)-1-(benzenesulfonyl)-3-benzyl-4-methylpiperidin-4-ol
CID 56751913
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
CID 68967376

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid (CID 56758982) is 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid is C[C@@]1(O)CCN(Cc2ccc(C(=O)O)cc2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is DAHBXCRZTVBSGY-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(25)11-12-22(14-17-7-9-18(10-8-17)20(23)24)15-19(21)13-16-5-3-2-4-6-16/h2-10,19,25H,11-15H2,1H3,(H,23,24)/t19-,21+/m0/s1.
What are the key properties of 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid?
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 56758982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).