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

C14H18FNO3 — CID 28764336

IUPAC3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
SMILESCC(C)(C)C(=O)N(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-14(2,3)13(19)16(8-7-12(17)18)11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyJYRYEBJKAXIABR-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.68
Rot. Bonds4

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

3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid (PubChem CID 28764336) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
PubChem CID28764336
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
SMILESCC(C)(C)C(=O)N(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H18FNO3/c1-14(2,3)13(19)16(8-7-12(17)18)11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyJYRYEBJKAXIABR-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
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CID 62677429
3-(N-acetyl-3-fluoroanilino)-N-methyl-N-phenylpropanamide
CID 113132424
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
N-butyl-N-(3-fluorophenyl)-3,3-dimethylbutanamide
CID 18736125
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid?
The IUPAC name of 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid (CID 28764336) is 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid is CC(C)(C)C(=O)N(CCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid?
The InChIKey is JYRYEBJKAXIABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)13(19)16(8-7-12(17)18)11-6-4-5-10(15)9-11/h4-6,9H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid?
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.68, 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)-3-fluoroanilino]propanoic acid is sourced from PubChem (CID 28764336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).