2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid

C21H25NO3 — CID 77097741

IUPAC2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-20(14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)15-18-8-4-5-9-19(18)21(24)25/h1-9,17,20,23H,10-15H2,(H,24,25)
InChIKeyONSGDSMECKZOAT-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.20
Rot. Bonds6

About 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid

2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 77097741) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID77097741
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCC(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-20(14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)15-18-8-4-5-9-19(18)21(24)25/h1-9,17,20,23H,10-15H2,(H,24,25)
InChIKeyONSGDSMECKZOAT-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

2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 50950341
2-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550477
(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylethanol
CID 28735300
(1S)-2-phenyl-1-[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 95875963
[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 91833292
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
2-(4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
CID 70710982
(1R)-2-amino-1-(1-benzylpiperidin-4-yl)ethanol
CID 96813761
(1R)-1-cyclopentyl-2-phenylethanol
CID 39238299
1-[1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-4-yl]-2-phenylethanol
CID 56913721
2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid
CID 138003771
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid (CID 77097741) is 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCC(C(O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ONSGDSMECKZOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-20(14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)15-18-8-4-5-9-19(18)21(24)25/h1-9,17,20,23H,10-15H2,(H,24,25).
What are the key properties of 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid?
2-[[4-(1-hydroxy-2-phenylethyl)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 2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 77097741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).