2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one

C15H21NO5 — CID 82063959

IUPAC2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
SMILESCC1CCN(C(=O)CCOc2coc(CO)cc2=O)CC1
InChIInChI=1S/C15H21NO5/c1-11-2-5-16(6-3-11)15(19)4-7-20-14-10-21-12(9-17)8-13(14)18/h8,10-11,17H,2-7,9H2,1H3
InChIKeyGXXMPWYQYJSRSI-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.16
Rot. Bonds5

About 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one

2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one (PubChem CID 82063959) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
PubChem CID82063959
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one
SMILESCC1CCN(C(=O)CCOc2coc(CO)cc2=O)CC1
InChIInChI=1S/C15H21NO5/c1-11-2-5-16(6-3-11)15(19)4-7-20-14-10-21-12(9-17)8-13(14)18/h8,10-11,17H,2-7,9H2,1H3
InChIKeyGXXMPWYQYJSRSI-UHFFFAOYSA-N
XLogP1.16
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one (CID 82063959) is 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one is CC1CCN(C(=O)CCOc2coc(CO)cc2=O)CC1.
What is the InChIKey of 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
The InChIKey is GXXMPWYQYJSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-11-2-5-16(6-3-11)15(19)4-7-20-14-10-21-12(9-17)8-13(14)18/h8,10-11,17H,2-7,9H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one?
2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one has a molecular weight of 295.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[3-(4-methylpiperidin-1-yl)-3-oxopropoxy]pyran-4-one is sourced from PubChem (CID 82063959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).