4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid

C13H17NO3 — CID 94373344

IUPAC4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CO)C2)cc1
InChIInChI=1S/C13H17NO3/c15-9-10-2-1-7-14(8-10)12-5-3-11(4-6-12)13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17)/t10-/m1/s1
InChIKeyLADSMFDLUHUGRX-SNVBAGLBSA-N
MW235.28 g/mol
LogP1.59
Rot. Bonds3

About 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid

4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid (PubChem CID 94373344) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
PubChem CID94373344
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCC[C@@H](CO)C2)cc1
InChIInChI=1S/C13H17NO3/c15-9-10-2-1-7-14(8-10)12-5-3-11(4-6-12)13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17)/t10-/m1/s1
InChIKeyLADSMFDLUHUGRX-SNVBAGLBSA-N
XLogP1.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
[1-(4-ethylsulfonylphenyl)piperidin-3-yl]methanol
CID 61147641
4-[[1-(4-chlorophenyl)piperidin-3-yl]methoxy]benzoic acid
CID 11725139
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
1-[4-(3-propylpiperidin-1-yl)phenyl]ethanone
CID 142154089
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
[1-[4-[1-(methylamino)ethyl]phenyl]piperidin-3-yl]methanol
CID 43590379
2-[3-(hydroxymethyl)piperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116690760
4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid (CID 94373344) is 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCC[C@@H](CO)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid?
The InChIKey is LADSMFDLUHUGRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-10-2-1-7-14(8-10)12-5-3-11(4-6-12)13(16)17/h3-6,10,15H,1-2,7-9H2,(H,16,17)/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid?
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 94373344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).