2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one

C12H17NO4 — CID 59299997

IUPAC2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CO)occ1OCCN1CCCC1
InChIInChI=1S/C12H17NO4/c14-8-10-7-11(15)12(9-17-10)16-6-5-13-3-1-2-4-13/h7,9,14H,1-6,8H2
InChIKeyXLIYSIRXQFWZQD-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.61
Rot. Bonds5

About 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one

2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 59299997) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID59299997
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESO=c1cc(CO)occ1OCCN1CCCC1
InChIInChI=1S/C12H17NO4/c14-8-10-7-11(15)12(9-17-10)16-6-5-13-3-1-2-4-13/h7,9,14H,1-6,8H2
InChIKeyXLIYSIRXQFWZQD-UHFFFAOYSA-N
XLogP0.61
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 59299997) is 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one is O=c1cc(CO)occ1OCCN1CCCC1.
What is the InChIKey of 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is XLIYSIRXQFWZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-8-10-7-11(15)12(9-17-10)16-6-5-13-3-1-2-4-13/h7,9,14H,1-6,8H2.
What are the key properties of 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 239.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 59299997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).