[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate

C11H15NO6 — CID 121006261

IUPAC[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)COC(=O)C(C)=N1
InChIInChI=1S/C11H15NO6/c1-7-10(15)18-6-11(12-7,4-16-8(2)13)5-17-9(3)14/h4-6H2,1-3H3
InChIKeyORCGSCMKJLIESL-UHFFFAOYSA-N
MW257.24 g/mol
LogP-0.13
Rot. Bonds4

About [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate

[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate (PubChem CID 121006261) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
PubChem CID121006261
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)COC(=O)C(C)=N1
InChIInChI=1S/C11H15NO6/c1-7-10(15)18-6-11(12-7,4-16-8(2)13)5-17-9(3)14/h4-6H2,1-3H3
InChIKeyORCGSCMKJLIESL-UHFFFAOYSA-N
XLogP-0.13
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydro-3,5-dimethyl-5-hydroxymethyl-1,4-oxazin-2-one
CID 13817580
2,3,3,5-Tetramethyl-2H-1,4-oxazin-6-one
CID 14065111
3,5,5-Trimethyl-5,6-dihydro-2H-1,4-oxazin-2-one
CID 19910031
methyl 2-(3,3-dimethyl-6-oxo-2H-1,4-oxazin-5-yl)acetate
CID 54443438
Ethyl 2-tert-butyliminopropanoate
CID 57049587
[4-(acetyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate
CID 71249102
3,3-dimethyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 86227487
[2-ethyl-4-(propanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl propanoate
CID 154104345
(2,4-dimethyl-5H-1,3-oxazol-4-yl)methyl acetate
CID 154123314
3,3-bis(hydroxymethyl)-5-methyl-2H-1,4-oxazin-6-one
CID 101659630
[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
CID 121002904

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate (CID 121006261) is [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)COC(=O)C(C)=N1.
What is the InChIKey of [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The InChIKey is ORCGSCMKJLIESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-7-10(15)18-6-11(12-7,4-16-8(2)13)5-17-9(3)14/h4-6H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate has a molecular weight of 257.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate is sourced from PubChem (CID 121006261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).