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

C13H17NO4 — CID 103957511

IUPAC(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16,18H,4-7H2,1H3
InChIKeyVMIREKMMZDYHBQ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds1

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

(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 103957511) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID103957511
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16,18H,4-7H2,1H3
InChIKeyVMIREKMMZDYHBQ-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)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 107728799
(3,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103956121
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(3,4-dichlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80707064
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
(4-tert-butylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706809
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
[4-(dimethylamino)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80718582
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 81109311
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103134
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 103957511) is (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is VMIREKMMZDYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)9-2-3-10(15)11(16)8-9/h2-3,8,15-16,18H,4-7H2,1H3.
What are the key properties of (3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(3,4-dihydroxyphenyl)-(4-hydroxy-4-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)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 103957511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).