4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid

C11H12FNO4 — CID 107675315

IUPAC4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
SMILESCC(COc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-7-2-3-8(11(15)16)9(12)4-7/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyDJYXGOTXUPKRML-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.02
Rot. Bonds5

About 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid

4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid (PubChem CID 107675315) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
PubChem CID107675315
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
SMILESCC(COc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-7-2-3-8(11(15)16)9(12)4-7/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyDJYXGOTXUPKRML-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2-methylpropanamide
CID 107716852
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
4-(1-amino-1-oxobutan-2-yl)oxy-2-fluorobenzoic acid
CID 107675391
5-(2-aminopropoxy)-2-fluorobenzoic acid;hydrochloride
CID 170915770
2-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107675226
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
3-[4-(aminomethyl)phenoxy]-2-methylpropanamide
CID 43311802
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
(2R)-2-(4-carbamoyl-3-fluorophenoxy)propanoic acid
CID 103338112
3-(7-hydroxynaphthalen-2-yl)oxy-2-methylpropanamide
CID 43312351
3-[4-[(1R)-1-hydroxyethyl]phenoxy]-2-methylpropanamide
CID 63364284

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid?
The IUPAC name of 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid (CID 107675315) is 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid?
The canonical SMILES for 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid is CC(COc1ccc(C(=O)O)c(F)c1)C(N)=O.
What is the InChIKey of 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid?
The InChIKey is DJYXGOTXUPKRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-7-2-3-8(11(15)16)9(12)4-7/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid?
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid has a molecular weight of 241.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid is sourced from PubChem (CID 107675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).