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

C12H14FNO4 — CID 94691306

IUPAC4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C12H14FNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLTHHHDBQGUZYGJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.32
Rot. Bonds6

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

4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 94691306) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID94691306
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CCC(=O)O
InChIInChI=1S/C12H14FNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyLTHHHDBQGUZYGJ-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
2-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 82126824
4-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpentanamide
CID 115157575
N-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110780143
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
CID 115165071
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 94691306) is 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccc(F)cc1CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is LTHHHDBQGUZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-18-10-3-2-9(13)6-8(10)7-14-11(15)4-5-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid?
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.32, 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]-4-oxobutanoic acid is sourced from PubChem (CID 94691306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).