(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

C13H17NO4 — CID 103958250

IUPAC(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO4/c1-13(18)5-2-6-14(8-13)12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,2,5-6,8H2,1H3
InChIKeyKHLKQJSRIFOTGX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds1

About (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 103958250) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID103958250
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C13H17NO4/c1-13(18)5-2-6-14(8-13)12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,2,5-6,8H2,1H3
InChIKeyKHLKQJSRIFOTGX-UHFFFAOYSA-N
XLogP1.08
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103956121
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(4-tert-butylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874566
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 115875217
(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
CID 107036053
(3-hydroxy-3-methylpiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 115874915
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
5-(3-hydroxy-3-methylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one
CID 103878855
(2-hydroxy-5-methoxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875374
(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
(3,4-dihydroxyphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 107728799

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 103958250) is (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is CC1(O)CCCN(C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is KHLKQJSRIFOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(18)5-2-6-14(8-13)12(17)9-3-4-10(15)11(16)7-9/h3-4,7,15-16,18H,2,5-6,8H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 251.28 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103958250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).