4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid

C11H12FNO4 — CID 107675391

IUPAC4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-2-9(10(13)14)17-6-3-4-7(11(15)16)8(12)5-6/h3-5,9H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyJXPLPOXDOFQJMH-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.17
Rot. Bonds5

About 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid

4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid (PubChem CID 107675391) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid
PubChem CID107675391
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid
SMILESCCC(Oc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-2-9(10(13)14)17-6-3-4-7(11(15)16)8(12)5-6/h3-5,9H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyJXPLPOXDOFQJMH-UHFFFAOYSA-N
XLogP1.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
CID 115297987
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(4-methylphenoxy)butanamide
CID 4980758
2-(4-ethoxyphenoxy)butanamide
CID 62901060
2-[4-(methylaminomethyl)phenoxy]butanamide
CID 62900383
2-[3-(aminomethyl)phenoxy]butanamide
CID 55210264
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-(3-aminophenoxy)butanamide
CID 62901524
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
(2R)-2-(4-carbamoyl-3-fluorophenoxy)propanoic acid
CID 103338112
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid?
The IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid (CID 107675391) is 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid?
The canonical SMILES for 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid is CCC(Oc1ccc(C(=O)O)c(F)c1)C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid?
The InChIKey is JXPLPOXDOFQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-9(10(13)14)17-6-3-4-7(11(15)16)8(12)5-6/h3-5,9H,2H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid?
4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid has a molecular weight of 241.22 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid is sourced from PubChem (CID 107675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).