4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid

C12H12FNO4 — CID 90784055

IUPAC4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyFLAVBYKDHGKZDY-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.83
Rot. Bonds5

About 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid

4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid (PubChem CID 90784055) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid
PubChem CID90784055
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid
SMILESCN(Cc1cccc(F)c1)C(=O)CC(=O)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyFLAVBYKDHGKZDY-UHFFFAOYSA-N
XLogP0.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid (CID 90784055) is 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid is CN(Cc1cccc(F)c1)C(=O)CC(=O)C(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid?
The InChIKey is FLAVBYKDHGKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid?
4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid has a molecular weight of 253.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-methylamino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90784055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).