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

C12H17NO6 — CID 121002904

IUPAC[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
SMILESCCC1=NC(COC(C)=O)(COC(C)=O)COC1=O
InChIInChI=1S/C12H17NO6/c1-4-10-11(16)19-7-12(13-10,5-17-8(2)14)6-18-9(3)15/h4-7H2,1-3H3
InChIKeyGRBFPRAWBOUXOG-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.26
Rot. Bonds5

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

[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate (PubChem CID 121002904) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
PubChem CID121002904
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
SMILESCCC1=NC(COC(C)=O)(COC(C)=O)COC1=O
InChIInChI=1S/C12H17NO6/c1-4-10-11(16)19-7-12(13-10,5-17-8(2)14)6-18-9(3)15/h4-7H2,1-3H3
InChIKeyGRBFPRAWBOUXOG-UHFFFAOYSA-N
XLogP0.26
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.26
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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Launch Full Analysis

Related Compounds

[3-(acetyloxymethyl)-5-methyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate
CID 121006261
(2,4-diethyl-5H-1,3-oxazol-4-yl)methyl propanoate
CID 20360853
2-Propyl-4-methyl-4-propionyloxymethyl-2-oxazoline
CID 20360856
(2-ethyl-4-methyl-5H-1,3-oxazol-4-yl)methyl propanoate
CID 20360860
2-Methyl-4-ethyl-4-butyryloxymethyl-2-oxazoline
CID 20360861
methyl 2-(3,3-dimethyl-6-oxo-2H-1,4-oxazin-5-yl)acetate
CID 54443438
3,3-dimethyl-5-propan-2-yl-2H-1,4-oxazin-6-one
CID 86227487
Propan-2-yl 2-tert-butyliminobutanoate
CID 140331814
[2-ethyl-4-(propanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl propanoate
CID 154104345
Diethyl 2,3,5,6-tetramethylpyrazine-2,5-dicarboxylate
CID 11185160
Ethyl 3-tert-butyliminobutanoate
CID 21785920

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate (CID 121002904) is [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate is CCC1=NC(COC(C)=O)(COC(C)=O)COC1=O.
What is the InChIKey of [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
The InChIKey is GRBFPRAWBOUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-4-10-11(16)19-7-12(13-10,5-17-8(2)14)6-18-9(3)15/h4-7H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate?
[3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate has a molecular weight of 271.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5-ethyl-6-oxo-2H-1,4-oxazin-3-yl]methyl acetate is sourced from PubChem (CID 121002904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).