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

C17H25NO4 — CID 91494222

IUPAC2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(O)N1CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20/h4-7,12,16,21H,8-11H2,1-3H3,(H,19,20)
InChIKeyBOBWDHRFNVWIPG-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.66
Rot. Bonds4

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

2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid (PubChem CID 91494222) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid
PubChem CID91494222
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(O)N1CCC(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20/h4-7,12,16,21H,8-11H2,1-3H3,(H,19,20)
InChIKeyBOBWDHRFNVWIPG-UHFFFAOYSA-N
XLogP2.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidine-4-carboxylic acid
CID 154475897
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
CID 95715201
1-(2-cyclobutylphenyl)-2,2-dimethylpropan-1-one
CID 114601747
2-[1-(benzylcarbamoyl)piperidin-4-yl]benzoic acid
CID 166237312
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
(1S)-1-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]ethanol
CID 135228938
3-cyclopropyl-2-methoxybenzoic acid
CID 69106312

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid (CID 91494222) is 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid is CC(C)(C)OC(O)N1CCC(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid?
The InChIKey is BOBWDHRFNVWIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(21)18-10-8-12(9-11-18)13-6-4-5-7-14(13)15(19)20/h4-7,12,16,21H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid?
2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 91494222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).