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

C9H13NO5 — CID 54122499

IUPACmethyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate
SMILESCOC(=O)CC1=NC(C)(CO)COC1=O
InChIInChI=1S/C9H13NO5/c1-9(4-11)5-15-8(13)6(10-9)3-7(12)14-2/h11H,3-5H2,1-2H3
InChIKeyNOSKPLVTGGNXML-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.70
Rot. Bonds3

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

methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate (PubChem CID 54122499) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate
PubChem CID54122499
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate
SMILESCOC(=O)CC1=NC(C)(CO)COC1=O
InChIInChI=1S/C9H13NO5/c1-9(4-11)5-15-8(13)6(10-9)3-7(12)14-2/h11H,3-5H2,1-2H3
InChIKeyNOSKPLVTGGNXML-UHFFFAOYSA-N
XLogP-0.70
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(3,3-dimethyl-6-oxo-2H-1,4-oxazin-5-yl)acetate
CID 54443438
3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid
CID 90244029
3,3-bis(hydroxymethyl)-5-methyl-2H-1,4-oxazin-6-one
CID 101659630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate (CID 54122499) is methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate is COC(=O)CC1=NC(C)(CO)COC1=O.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate?
The InChIKey is NOSKPLVTGGNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-9(4-11)5-15-8(13)6(10-9)3-7(12)14-2/h11H,3-5H2,1-2H3.
What are the key properties of methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate?
methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate has a molecular weight of 215.20 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate is sourced from PubChem (CID 54122499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).