3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid

C13H18FNO3 — CID 116908045

IUPAC3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C(C(C)C(=O)O)N(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17)
InChIKeyADLKNDBNPMAABP-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.16
Rot. Bonds5

About 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid

3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 116908045) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID116908045
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(C(C(C)C(=O)O)N(C)C)cc1F
InChIInChI=1S/C13H18FNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17)
InChIKeyADLKNDBNPMAABP-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908055
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
4-(dimethylamino)-2-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 112509040
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
CID 116908085
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214750
2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetamide
CID 65101692
1-(3-fluoro-4-methoxyphenyl)-N,N',N'-trimethylmethanediamine
CID 116909206
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid (CID 116908045) is 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid is COc1ccc(C(C(C)C(=O)O)N(C)C)cc1F.
What is the InChIKey of 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is ADLKNDBNPMAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(13(16)17)12(15(2)3)9-5-6-11(18-4)10(14)7-9/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid?
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 116908045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).