2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid

C12H16FNO4 — CID 107701809

IUPAC2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1cc(F)ccc1O
InChIInChI=1S/C12H16FNO4/c1-18-5-4-14(8-12(16)17)7-9-6-10(13)2-3-11(9)15/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyIAYBJYWVZHBOMA-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.06
Rot. Bonds7

About 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid

2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 107701809) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
PubChem CID107701809
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1cc(F)ccc1O
InChIInChI=1S/C12H16FNO4/c1-18-5-4-14(8-12(16)17)7-9-6-10(13)2-3-11(9)15/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyIAYBJYWVZHBOMA-UHFFFAOYSA-N
XLogP1.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
2-[(2,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39382765
2-[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39366056
2-[(4-bromo-3-fluorophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 81441647
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
methyl 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 65067154
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
2-[2-methoxyethyl-[(2-prop-2-enylphenyl)methyl]amino]acetic acid
CID 167917208
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid (CID 107701809) is 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)Cc1cc(F)ccc1O.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is IAYBJYWVZHBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-18-5-4-14(8-12(16)17)7-9-6-10(13)2-3-11(9)15/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid?
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 257.26 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 107701809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).