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

C11H12FNO4 — CID 112612114

IUPAC2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
SMILESCC(COc1c(F)cccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-9-7(11(15)16)3-2-4-8(9)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeySWGUMEHKIQJQBX-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.02
Rot. Bonds5

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

2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid (PubChem CID 112612114) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
PubChem CID112612114
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
SMILESCC(COc1c(F)cccc1C(=O)O)C(N)=O
InChIInChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-9-7(11(15)16)3-2-4-8(9)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16)
InChIKeySWGUMEHKIQJQBX-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

3-[2-(2-aminoethyl)-6-fluorophenoxy]-2-methylpropanamide
CID 112615263
(E)-3-[2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorophenyl]prop-2-enoic acid
CID 112614246
3-[2-(ethylaminomethyl)-6-fluorophenoxy]-2-methylpropanamide
CID 112609547
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307
3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
2-(1-ethoxypropan-2-yloxy)-3-fluorobenzoic acid
CID 103487194
3-(2-carbamothioyl-3-fluorophenoxy)-2-methylpropanamide
CID 43609488
3-[4-(2-aminopropyl)-2,6-difluorophenoxy]-2-methylpropanamide
CID 79887691
3-fluoro-2-(3-methoxy-3-oxopropoxy)benzoic acid
CID 112612253

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid (CID 112612114) is 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid is CC(COc1c(F)cccc1C(=O)O)C(N)=O.
What is the InChIKey of 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid?
The InChIKey is SWGUMEHKIQJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-6(10(13)14)5-17-9-7(11(15)16)3-2-4-8(9)12/h2-4,6H,5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid?
2-(3-amino-2-methyl-3-oxopropoxy)-3-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 2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 112612114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).