3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid

C12H16FNO3 — CID 107701775

IUPAC3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)ccc1O
InChIInChI=1S/C12H16FNO3/c1-2-14(6-5-12(16)17)8-9-7-10(13)3-4-11(9)15/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyGLYOKTGQEHIWPO-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.83
Rot. Bonds6

About 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid

3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid (PubChem CID 107701775) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
PubChem CID107701775
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(F)ccc1O
InChIInChI=1S/C12H16FNO3/c1-2-14(6-5-12(16)17)8-9-7-10(13)3-4-11(9)15/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyGLYOKTGQEHIWPO-UHFFFAOYSA-N
XLogP1.83
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 114058133
2-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]-N,N-dimethylacetamide
CID 103947530
2-[(5-fluoro-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 107701809
3-[(2,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 61481727
4-fluoro-2-[[methyl(propyl)amino]methyl]phenol
CID 103947518
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 176943858

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid (CID 107701775) is 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1cc(F)ccc1O.
What is the InChIKey of 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid?
The InChIKey is GLYOKTGQEHIWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-2-14(6-5-12(16)17)8-9-7-10(13)3-4-11(9)15/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid?
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 107701775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).