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

C13H14FNO4 — CID 82142720

IUPAC2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H14FNO4/c1-3-9(13(17)18)15-10-6-8(14)4-5-11(10)19-7(2)12(15)16/h4-7,9H,3H2,1-2H3,(H,17,18)
InChIKeyXHJDGILYUHMWNE-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.80
Rot. Bonds3

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

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82142720) 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)butanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82142720
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)Oc2ccc(F)cc21
InChIInChI=1S/C13H14FNO4/c1-3-9(13(17)18)15-10-6-8(14)4-5-11(10)19-7(2)12(15)16/h4-7,9H,3H2,1-2H3,(H,17,18)
InChIKeyXHJDGILYUHMWNE-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
2-(6-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82142670
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142781
ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82025187
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
2-(6-hydroxy-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82063434
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
2-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]butanoic acid
CID 82148105
3-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
CID 82142905
2-(6-fluoro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82142784
6-(2-chloropropanoyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82019447

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 82142720) is 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1C(=O)C(C)Oc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is XHJDGILYUHMWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-3-9(13(17)18)15-10-6-8(14)4-5-11(10)19-7(2)12(15)16/h4-7,9H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.80, 3 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)butanoic acid is sourced from PubChem (CID 82142720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).