2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid

C13H18FNO3 — CID 117042003

IUPAC2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CCN(C)C(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-9(13(16)17)15(2)7-6-10-8-11(14)4-5-12(10)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyWPJITIBUVKYQKP-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.78
Rot. Bonds6

About 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid

2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid (PubChem CID 117042003) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
PubChem CID117042003
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid
SMILESCOc1ccc(F)cc1CCN(C)C(C)C(=O)O
InChIInChI=1S/C13H18FNO3/c1-9(13(16)17)15(2)7-6-10-8-11(14)4-5-12(10)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17)
InChIKeyWPJITIBUVKYQKP-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 117042024
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112518374
3-amino-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylbutanamide
CID 115154397
1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-1-methylhydrazine
CID 82282134
2-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-cyano-N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-N-methylpropanamide
CID 94694137
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
2-(5-fluoro-2-methoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258985
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
3-(5-fluoro-2-methoxyphenyl)-1-phenylpropan-1-one
CID 82782955

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid (CID 117042003) is 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid is COc1ccc(F)cc1CCN(C)C(C)C(=O)O.
What is the InChIKey of 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid?
The InChIKey is WPJITIBUVKYQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(13(16)17)15(2)7-6-10-8-11(14)4-5-12(10)18-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid?
2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid has a molecular weight of 255.29 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 117042003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).