[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

C13H17NO4 — CID 133119917

IUPAC[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CC[C@@H](O)[C@H](O)C2)c1
InChIInChI=1S/C13H17NO4/c1-8-2-3-10(15)9(6-8)13(18)14-5-4-11(16)12(17)7-14/h2-3,6,11-12,15-17H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyLYLJXSIEFYFEMK-VXGBXAGGSA-N
MW251.28 g/mol
LogP0.27
Rot. Bonds1

About [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone

[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 133119917) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID133119917
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CC[C@@H](O)[C@H](O)C2)c1
InChIInChI=1S/C13H17NO4/c1-8-2-3-10(15)9(6-8)13(18)14-5-4-11(16)12(17)7-14/h2-3,6,11-12,15-17H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyLYLJXSIEFYFEMK-VXGBXAGGSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
(2-hydroxy-5-methylphenyl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 114498328
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 133124655
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 166697905
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 133119917) is [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CC[C@@H](O)[C@H](O)C2)c1.
What is the InChIKey of [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is LYLJXSIEFYFEMK-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-2-3-10(15)9(6-8)13(18)14-5-4-11(16)12(17)7-14/h2-3,6,11-12,15-17H,4-5,7H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone?
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 251.28 g/mol, XLogP of 0.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 133119917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).