3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid

C15H20FNO3 — CID 82321113

IUPAC3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C(C)(C)C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(13(18)19)9-17(14(20)15(2,3)4)12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyJCJQGIFUHOKPDK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.93
Rot. Bonds4

About 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid

3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid (PubChem CID 82321113) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
PubChem CID82321113
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C(C)(C)C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-10(13(18)19)9-17(14(20)15(2,3)4)12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyJCJQGIFUHOKPDK-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(2,2-dimethylpropanoyl)-2-methylanilino]-2-methylpropanoic acid
CID 82321121
3-[4-fluoro-N-(furan-2-carbonyl)anilino]-2-methylpropanoic acid
CID 82321510
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
3-[N-(2,2-dimethylpropanoyl)-2,3-dimethylanilino]-2-methylpropanoic acid
CID 82321106
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003
3-(N-acetyl-4-bromoanilino)-2-methylpropanoic acid
CID 82320539
N-ethyl-N-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 103429881
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
2-[[ethyl-(4-fluorophenyl)carbamoyl]-methylamino]propanoic acid
CID 62639237

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid (CID 82321113) is 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid is CC(CN(C(=O)C(C)(C)C)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid?
The InChIKey is JCJQGIFUHOKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10(13(18)19)9-17(14(20)15(2,3)4)12-7-5-11(16)6-8-12/h5-8,10H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid?
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid is sourced from PubChem (CID 82321113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).