3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one

C11H15NO4 — CID 764722

IUPAC3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCCC2)c1O
InChIInChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2
InChIKeyRDGCCXWKTLHSOD-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.43
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one (PubChem CID 764722) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one
PubChem CID764722
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCCC2)c1O
InChIInChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2
InChIKeyRDGCCXWKTLHSOD-UHFFFAOYSA-N
XLogP0.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((diethylamino)methyl)-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 593535
n-{[3-Hydroxy-6-(hydroxymethyl)-4-oxo-4h-pyran-2-yl]methyl}-n-methylglycine
CID 271326
3-hydroxy-6-(hydroxymethyl)-2-(morpholinomethyl)-4H-pyran-4-one
CID 261616
6-(Pyrrolidinomethyl)-kojic acid hydrochloride
CID 24213209
3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 720495
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3276955
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1535136
2-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
CID 1478121
6-(Diethylaminomethyl)-kojic acid hydrochloride
CID 24213216
2-Hydroxymethyl-5-(2-pyrrolidin-1-yl-ethoxy)-pyran-4-one
CID 59299997
2-[4-Oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl]oxyacetic acid
CID 87772453
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 1535137

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one (CID 764722) is 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCCC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The InChIKey is RDGCCXWKTLHSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one has a molecular weight of 225.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 764722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).