2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid

C9H11NO5 — CID 118169284

IUPAC2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)ON1C=CC=CO1
InChIInChI=1S/C9H11NO5/c1-9(2,7(11)12)8(13)15-10-5-3-4-6-14-10/h3-6H,1-2H3,(H,11,12)
InChIKeyBOEFXVXFRSDRLW-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.83
Rot. Bonds3

About 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid

2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid (PubChem CID 118169284) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid
PubChem CID118169284
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)ON1C=CC=CO1
InChIInChI=1S/C9H11NO5/c1-9(2,7(11)12)8(13)15-10-5-3-4-6-14-10/h3-6H,1-2H3,(H,11,12)
InChIKeyBOEFXVXFRSDRLW-UHFFFAOYSA-N
XLogP0.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(oxazin-2-yl)butanoic acid
CID 118169292
3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
CID 87502943
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
CID 87932227
2-methyl-2-(2H-oxadiazol-3-yl)propanoic acid
CID 174834177
2-bromo-2-methylpropanoic acid
CID 159388254
2,2-dimethylpropanoic acid
CID 87781698
2,2,3,5-tetramethylhexa-3,4-dienoic acid
CID 171726826
2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid
CID 82820721

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid (CID 118169284) is 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)ON1C=CC=CO1.
What is the InChIKey of 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid?
The InChIKey is BOEFXVXFRSDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-9(2,7(11)12)8(13)15-10-5-3-4-6-14-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid?
2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxazin-2-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 118169284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).