4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid

C13H16FNO4 — CID 82322430

IUPAC4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCOCCNC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-19-7-6-15-11(8-12(16)17)13(18)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyUHFOEVUNDAIENE-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.09
Rot. Bonds8

About 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid

4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid (PubChem CID 82322430) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
PubChem CID82322430
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
SMILESCOCCNC(CC(=O)O)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4/c1-19-7-6-15-11(8-12(16)17)13(18)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyUHFOEVUNDAIENE-UHFFFAOYSA-N
XLogP1.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylphenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322357
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
4-(4-ethoxyphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322530
4-(2,5-difluorophenyl)-4-hydroxy-3-(2-methoxyethylamino)butanoic acid
CID 82349409
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid (CID 82322430) is 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid is COCCNC(CC(=O)O)C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
The InChIKey is UHFOEVUNDAIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-19-7-6-15-11(8-12(16)17)13(18)9-2-4-10(14)5-3-9/h2-5,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid?
4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).