1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid

C17H21NO5 — CID 154499710

IUPAC1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCC(=O)C(C(=O)O)C2)ccc1O
InChIInChI=1S/C17H21NO5/c1-17(2,3)12-8-10(4-5-14(12)20)15(21)18-7-6-13(19)11(9-18)16(22)23/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyJZOAZEAWWDWEFG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.81
Rot. Bonds2

About 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid

1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid (PubChem CID 154499710) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid
PubChem CID154499710
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2CCC(=O)C(C(=O)O)C2)ccc1O
InChIInChI=1S/C17H21NO5/c1-17(2,3)12-8-10(4-5-14(12)20)15(21)18-7-6-13(19)11(9-18)16(22)23/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyJZOAZEAWWDWEFG-UHFFFAOYSA-N
XLogP1.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-tert-butyl-4-hydroxybenzoyl)piperazine-1-carboxylate
CID 59382289
bis(3-tert-butyl-4-hydroxyphenyl)methanone
CID 57066598
(3-tert-butyl-4-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 59382234
1-(3,4-dihydroxybenzoyl)azetidine-3-carboxylic acid
CID 107728109
1-benzoyl-3-ethylpiperidin-4-one
CID 114508143
1,3-dihydroisoindol-2-yl-[4-hydroxy-3-(1-hydroxy-1-phenylethyl)phenyl]methanone
CID 171344383
(3,4-dihydroxyphenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 107728447
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103874697
(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 99946884
methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
CID 112535917

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid (CID 154499710) is 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid is CC(C)(C)c1cc(C(=O)N2CCC(=O)C(C(=O)O)C2)ccc1O.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid?
The InChIKey is JZOAZEAWWDWEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2,3)12-8-10(4-5-14(12)20)15(21)18-7-6-13(19)11(9-18)16(22)23/h4-5,8,11,20H,6-7,9H2,1-3H3,(H,22,23).
What are the key properties of 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid?
1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxybenzoyl)-4-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 154499710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).