3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid

C13H18FNO3 — CID 55007792

IUPAC3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-10(13(16)17)9-15(2)7-8-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyOUWWGMDHOYPUBD-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.86
Rot. Bonds7

About 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid

3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007792) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID55007792
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-10(13(16)17)9-15(2)7-8-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,17)
InChIKeyOUWWGMDHOYPUBD-UHFFFAOYSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
2-methyl-3-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 122120264
3-[ethyl-[3-(4-fluorophenoxy)propanoyl]amino]-2-methylpropanoic acid
CID 62826123
2-[2-(4-fluorophenoxy)ethyl-methylamino]-N,N-dimethylacetamide
CID 51073531
(2R)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 54995498
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
3-[2-(4-carbamothioylphenoxy)ethyl-methylamino]-N,2-dimethylpropanamide
CID 106915714
2-amino-N-[2-(4-fluorophenoxy)ethyl]-N,3-dimethylpentanamide;hydrochloride
CID 119695322
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenoxy]propyl]amino]propanoic acid
CID 122120229
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
CID 82329442
3-[3-(3-iodophenoxy)propyl-methylamino]-2-methylpropanoic acid
CID 122120224

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid (CID 55007792) is 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)CCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OUWWGMDHOYPUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-10(13(16)17)9-15(2)7-8-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid?
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).