3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid

C20H23NO3 — CID 122028578

IUPAC3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(C(O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H23NO3/c22-19(16-6-2-1-3-7-16)17-9-11-21(12-10-17)14-15-5-4-8-18(13-15)20(23)24/h1-8,13,17,19,22H,9-12,14H2,(H,23,24)
InChIKeyPFJSEKFKZJTBHS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.33
Rot. Bonds5

About 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122028578) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122028578
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC(C(O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H23NO3/c22-19(16-6-2-1-3-7-16)17-9-11-21(12-10-17)14-15-5-4-8-18(13-15)20(23)24/h1-8,13,17,19,22H,9-12,14H2,(H,23,24)
InChIKeyPFJSEKFKZJTBHS-UHFFFAOYSA-N
XLogP3.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
phenyl-[1-[(3-pyridin-4-ylphenyl)methyl]piperidin-4-yl]methanol
CID 75438511
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
(R)-phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol
CID 6604770
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
4-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 33349056
3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoic acid
CID 119134519
phenyl-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 55625829
5-[[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methyl]thiophene-3-carboxamide
CID 124725495

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid (CID 122028578) is 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC(C(O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is PFJSEKFKZJTBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-19(16-6-2-1-3-7-16)17-9-11-21(12-10-17)14-15-5-4-8-18(13-15)20(23)24/h1-8,13,17,19,22H,9-12,14H2,(H,23,24).
What are the key properties of 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).