3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid

C13H18FNO3 — CID 114832173

IUPAC3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid
SMILESCOCCNC(C)(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-13(12(16)17,15-7-8-18-2)9-10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyHERXMENXTLUPBU-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.45
Rot. Bonds7

About 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid

3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid (PubChem CID 114832173) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid
PubChem CID114832173
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid
SMILESCOCCNC(C)(Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-13(12(16)17,15-7-8-18-2)9-10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyHERXMENXTLUPBU-UHFFFAOYSA-N
XLogP1.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic 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

methyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832096
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
2-(3-methoxypropylamino)-2-methyl-3-phenylpropanoic acid
CID 71564959
3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115
ethyl 2-[2-(dimethylamino)ethylamino]-3-(2-fluorophenyl)-2-methylpropanoate
CID 114832099
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
3-(2-methoxyphenyl)-2-methyl-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60997285
2-(tert-butylamino)-1-(2-fluorophenyl)-2,4,4-trimethylpentan-3-one
CID 71122525
4-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-methylbutanoic acid
CID 55084268
N-[(2-fluorophenyl)methyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 78914133
2-(2-fluorophenyl)-N-[6-(2-methoxyethylamino)pyridazin-3-yl]acetamide
CID 113039450
2-(2-methoxyethylamino)-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 61340673

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid (CID 114832173) is 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid is COCCNC(C)(Cc1ccccc1F)C(=O)O.
What is the InChIKey of 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid?
The InChIKey is HERXMENXTLUPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-13(12(16)17,15-7-8-18-2)9-10-5-3-4-6-11(10)14/h3-6,15H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid?
3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(2-methoxyethylamino)-2-methylpropanoic acid is sourced from PubChem (CID 114832173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).