5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one

C12H17NO4 — CID 62020085

IUPAC5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCC(CO)CC2)occ1O
InChIInChI=1S/C12H17NO4/c14-7-9-1-3-13(4-2-9)6-10-5-11(15)12(16)8-17-10/h5,8-9,14,16H,1-4,6-7H2
InChIKeyHYBJTLKDOKBPKG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds3

About 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one

5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one (PubChem CID 62020085) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one
PubChem CID62020085
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCC(CO)CC2)occ1O
InChIInChI=1S/C12H17NO4/c14-7-9-1-3-13(4-2-9)6-10-5-11(15)12(16)8-17-10/h5,8-9,14,16H,1-4,6-7H2
InChIKeyHYBJTLKDOKBPKG-UHFFFAOYSA-N
XLogP0.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-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 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one (CID 62020085) is 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCC(CO)CC2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one?
The InChIKey is HYBJTLKDOKBPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-7-9-1-3-13(4-2-9)6-10-5-11(15)12(16)8-17-10/h5,8-9,14,16H,1-4,6-7H2.
What are the key properties of 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 62020085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).