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

C16H23NO3 — CID 114337900

IUPAC4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(O)CC1CCCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)10-15-4-2-3-9-17(15)11-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeySXJZRRBBRYRKGL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.51
Rot. Bonds5

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

4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 114337900) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID114337900
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(O)CC1CCCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12(18)10-15-4-2-3-9-17(15)11-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeySXJZRRBBRYRKGL-UHFFFAOYSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 112748720
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325
3-(1-benzylpiperidin-2-yl)-2-methylpropan-1-ol
CID 83982303
2-amino-3-[1-[(4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 83982331
1-(1-benzylpiperidin-2-yl)-N-methylpropan-2-amine
CID 83982317
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321888
3-[[2-(2-methylpropyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122028646
2-[4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345630
1-[1-[(4-methylphenyl)methyl]piperidin-2-yl]propan-2-amine
CID 83982346
1-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321883
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]benzamide
CID 111106900

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid (CID 114337900) is 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid is CC(O)CC1CCCCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is SXJZRRBBRYRKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(18)10-15-4-2-3-9-17(15)11-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,18H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid?
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 114337900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).