3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid

C13H16FNO3 — CID 158706666

IUPAC3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCNC(=O)c1ccc(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-13(2,12(17)18)7-8-4-5-9(10(14)6-8)11(16)15-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIIESGPWFOBOKJD-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.84
Rot. Bonds4

About 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid

3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 158706666) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID158706666
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCNC(=O)c1ccc(CC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-13(2,12(17)18)7-8-4-5-9(10(14)6-8)11(16)15-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyIIESGPWFOBOKJD-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
4-amino-2-fluoro-N-methylbenzamide;2-fluoro-4-[(4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 158982977
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
4-[(2-fluoro-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285479
4-[(2S)-2-(dimethylamino)-3-[[(3S)-4,4-dimethyl-3-phenylpentanoyl]amino]propyl]-2-fluoro-N-methylbenzamide
CID 165405390
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-[3,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398966
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
2-fluoro-N-methyl-4-[(2-methyl-1-oxopropan-2-yl)amino]benzamide
CID 88957064
tert-butyl N-[(2S)-1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methyl (2S)-3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159813720
tert-butyl N-[1-[3-fluoro-4-(methylcarbamoyl)phenyl]-3-hydroxypropan-2-yl]carbamate;methane;methyl 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158637977

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid (CID 158706666) is 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid is CNC(=O)c1ccc(CC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is IIESGPWFOBOKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,12(17)18)7-8-4-5-9(10(14)6-8)11(16)15-3/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid?
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 158706666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).