(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone

C16H23NO3 — CID 114344264

IUPAC(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C16H23NO3/c1-16(2,3)11-7-9-17(10-8-11)15(20)12-5-4-6-13(18)14(12)19/h4-6,11,18-19H,7-10H2,1-3H3
InChIKeyIHQUXIFOJVIGRD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.00
Rot. Bonds1

About (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone

(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone (PubChem CID 114344264) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
PubChem CID114344264
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
SMILESCC(C)(C)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C16H23NO3/c1-16(2,3)11-7-9-17(10-8-11)15(20)12-5-4-6-13(18)14(12)19/h4-6,11,18-19H,7-10H2,1-3H3
InChIKeyIHQUXIFOJVIGRD-UHFFFAOYSA-N
XLogP3.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-hydroxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62084706
(2-amino-3-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091780
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026
(2-amino-3-pyridinyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62160129
(4-tert-butylazepan-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830003
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
(4-tert-butylpiperidin-1-yl)-[2-(ethylamino)-3-pyridinyl]methanone
CID 62181639
1-(4-tert-butylpiperidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78967459
(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628553

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone (CID 114344264) is (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone is CC(C)(C)C1CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone?
The InChIKey is IHQUXIFOJVIGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)11-7-9-17(10-8-11)15(20)12-5-4-6-13(18)14(12)19/h4-6,11,18-19H,7-10H2,1-3H3.
What are the key properties of (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone?
(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone has a molecular weight of 277.36 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114344264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).