(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C13H17NO4 — CID 81103134

IUPAC(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)10-3-2-9(15)8-11(10)16/h2-3,8,15-16,18H,4-7H2,1H3
InChIKeyNXWRNNADUKOAOD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.08
Rot. Bonds1

About (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 81103134) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID81103134
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2ccc(O)cc2O)CC1
InChIInChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)10-3-2-9(15)8-11(10)16/h2-3,8,15-16,18H,4-7H2,1H3
InChIKeyNXWRNNADUKOAOD-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

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Related Compounds

(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(2,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103892619
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxynaphthalen-2-yl)methanone
CID 80710393
1-(2,4-dihydroxybenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151768
(3-hydroxy-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 82828823
(4-hydroxy-4-methylpiperidin-1-yl)-(3-hydroxyphenyl)methanone
CID 81097779
(2,4-dihydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416246
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
(2,5-dihydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107723207

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 81103134) is (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2ccc(O)cc2O)CC1.
What is the InChIKey of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is NXWRNNADUKOAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(18)4-6-14(7-5-13)12(17)10-3-2-9(15)8-11(10)16/h2-3,8,15-16,18H,4-7H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(2,4-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 (2,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 81103134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).