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

C12H15NO5 — CID 87956546

IUPAC[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate
SMILESCC(=O)OOc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO5/c1-9(14)17-18-12-8-16-10(6-11(12)15)7-13-4-2-3-5-13/h6,8H,2-5,7H2,1H3
InChIKeyVXCGOBNPSUYDIQ-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.09
Rot. Bonds4

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

[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate (PubChem CID 87956546) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate.

Molecular Properties

Compound Name[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate
PubChem CID87956546
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate
SMILESCC(=O)OOc1coc(CN2CCCC2)cc1=O
InChIInChI=1S/C12H15NO5/c1-9(14)17-18-12-8-16-10(6-11(12)15)7-13-4-2-3-5-13/h6,8H,2-5,7H2,1H3
InChIKeyVXCGOBNPSUYDIQ-UHFFFAOYSA-N
XLogP1.09
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate?
The IUPAC name of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate (CID 87956546) is [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate.
What is the SMILES notation for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate?
The canonical SMILES for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate is CC(=O)OOc1coc(CN2CCCC2)cc1=O.
What is the InChIKey of [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate?
The InChIKey is VXCGOBNPSUYDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-9(14)17-18-12-8-16-10(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] ethaneperoxoate?
[4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate has a molecular weight of 253.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] ethaneperoxoate is sourced from PubChem (CID 87956546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).