[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate

C12H15NO4 — CID 87956547

IUPAC[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate
SMILESCC(=O)Oc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO4/c1-9(14)17-12-8-16-10(6-11(12)15)7-13-4-2-3-5-13/h6,8H,2-5,7H2,1H3
InChIKeyQBPNWTLKFDETLG-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.16
Rot. Bonds3

About [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate

[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate (PubChem CID 87956547) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate.

Molecular Properties

Compound Name[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate
PubChem CID87956547
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate
SMILESCC(=O)Oc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO4/c1-9(14)17-12-8-16-10(6-11(12)15)7-13-4-2-3-5-13/h6,8H,2-5,7H2,1H3
InChIKeyQBPNWTLKFDETLG-UHFFFAOYSA-N
XLogP1.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate?
The IUPAC name of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate (CID 87956547) is [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate.
What is the SMILES notation for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate?
The canonical SMILES for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate is CC(=O)Oc1coc(CN2CCCC2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate?
The InChIKey is QBPNWTLKFDETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(14)17-12-8-16-10(6-11(12)15)7-13-4-2-3-5-13/h6,8H,2-5,7H2,1H3.
What are the key properties of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate?
[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate has a molecular weight of 237.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate is sourced from PubChem (CID 87956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).