2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid

C11H12FNO4 — CID 115297987

IUPAC2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
SMILESCCC(Oc1ccc(F)cc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-2-8(10(13)14)17-9-4-3-6(12)5-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyNMNJESUAYGMFAU-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.17
Rot. Bonds5

About 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid

2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid (PubChem CID 115297987) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
PubChem CID115297987
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid
SMILESCCC(Oc1ccc(F)cc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-2-8(10(13)14)17-9-4-3-6(12)5-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKeyNMNJESUAYGMFAU-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-[2-(ethylaminomethyl)-4-fluorophenoxy]butanamide
CID 107695506
4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid
CID 107675391
2-(1-amino-1-oxobutan-2-yl)oxybenzamide
CID 62899921
2-[4-fluoro-2-(propylaminomethyl)phenoxy]butanamide
CID 107695830
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
4-(1-amino-1-oxobutan-2-yl)oxy-3-chlorobenzoic acid
CID 62900576
3-(1-amino-1-oxobutan-2-yl)oxypyridine-4-carboxylic acid
CID 81446130
2-(2-amino-5-fluorophenoxy)butanoic acid
CID 64669488
2-(2-acetyl-4-fluorophenoxy)propanamide
CID 78906193
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429
5-fluoro-2-nonoxybenzoic acid
CID 115297915
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid (CID 115297987) is 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid is CCC(Oc1ccc(F)cc1C(=O)O)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid?
The InChIKey is NMNJESUAYGMFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-8(10(13)14)17-9-4-3-6(12)5-7(9)11(15)16/h3-5,8H,2H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid?
2-(1-amino-1-oxobutan-2-yl)oxy-5-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 2-(1-amino-1-oxobutan-2-yl)oxy-5-fluorobenzoic acid is sourced from PubChem (CID 115297987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).