3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one

C13H19NO4 — CID 71591081

IUPAC3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCC(CO)C2)o1
InChIInChI=1S/C13H19NO4/c1-9-5-11(16)13(17)12(18-9)7-14-4-2-3-10(6-14)8-15/h5,10,15,17H,2-4,6-8H2,1H3
InChIKeyGOAJASKYIIPTGD-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.86
Rot. Bonds3

About 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one

3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one (PubChem CID 71591081) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
PubChem CID71591081
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCC(CO)C2)o1
InChIInChI=1S/C13H19NO4/c1-9-5-11(16)13(17)12(18-9)7-14-4-2-3-10(6-14)8-15/h5,10,15,17H,2-4,6-8H2,1H3
InChIKeyGOAJASKYIIPTGD-UHFFFAOYSA-N
XLogP0.86
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The IUPAC name of 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one (CID 71591081) is 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCCC(CO)C2)o1.
What is the InChIKey of 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
The InChIKey is GOAJASKYIIPTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-5-11(16)13(17)12(18-9)7-14-4-2-3-10(6-14)8-15/h5,10,15,17H,2-4,6-8H2,1H3.
What are the key properties of 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one?
3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one has a molecular weight of 253.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylpyran-4-one is sourced from PubChem (CID 71591081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).