4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid

C13H16FNO4 — CID 115165071

IUPAC4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CC(C)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-8(13(17)18)5-12(16)15-7-9-6-10(14)3-4-11(9)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUIGGIZDQUQANOC-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.56
Rot. Bonds6

About 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid

4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid (PubChem CID 115165071) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
PubChem CID115165071
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CC(C)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-8(13(17)18)5-12(16)15-7-9-6-10(14)3-4-11(9)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUIGGIZDQUQANOC-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110780143
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
2-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 82126824
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
4-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpentanamide
CID 115157575
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-methylphenyl)acetamide
CID 110780202
N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfanylpentanamide
CID 90687889

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid (CID 115165071) is 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid is COc1ccc(F)cc1CNC(=O)CC(C)C(=O)O.
What is the InChIKey of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid?
The InChIKey is UIGGIZDQUQANOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(13(17)18)5-12(16)15-7-9-6-10(14)3-4-11(9)19-2/h3-4,6,8H,5,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid?
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).