2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C13H14FNO4 — CID 82142781

IUPAC2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C13H14FNO4/c1-7-11(16)15(13(2,3)12(17)18)9-6-8(14)4-5-10(9)19-7/h4-7H,1-3H3,(H,17,18)
InChIKeyKUIHDVGYRSZPQF-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.80
Rot. Bonds2

About 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 82142781) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID82142781
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C13H14FNO4/c1-7-11(16)15(13(2,3)12(17)18)9-6-8(14)4-5-10(9)19-7/h4-7H,1-3H3,(H,17,18)
InChIKeyKUIHDVGYRSZPQF-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142784
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
6-fluoro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 126475484
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
4-[(5-chlorothiophen-2-yl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126475145
4-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-2-methyl-1,4-benzoxazin-3-one
CID 126472260
2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142726

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 82142781) is 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CC1Oc2ccc(F)cc2N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is KUIHDVGYRSZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-7-11(16)15(13(2,3)12(17)18)9-6-8(14)4-5-10(9)19-7/h4-7H,1-3H3,(H,17,18).
What are the key properties of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82142781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).