methyl 4-fluoro-4-methoxyimino-3-oxobutanoate

C6H8FNO4 — CID 54228529

IUPACmethyl 4-fluoro-4-methoxyimino-3-oxobutanoate
SMILESCON=C(F)C(=O)CC(=O)OC
InChIInChI=1S/C6H8FNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3
InChIKeyQHOIXCNRTFRZQE-UHFFFAOYSA-N
MW177.13 g/mol
LogP0.05
Rot. Bonds4

About methyl 4-fluoro-4-methoxyimino-3-oxobutanoate

methyl 4-fluoro-4-methoxyimino-3-oxobutanoate (PubChem CID 54228529) has the molecular formula C6H8FNO4 and a molecular weight of 177.13 g/mol. Its IUPAC name is methyl 4-fluoro-4-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-fluoro-4-methoxyimino-3-oxobutanoate
PubChem CID54228529
Molecular FormulaC6H8FNO4
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Namemethyl 4-fluoro-4-methoxyimino-3-oxobutanoate
SMILESCON=C(F)C(=O)CC(=O)OC
InChIInChI=1S/C6H8FNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3
InChIKeyQHOIXCNRTFRZQE-UHFFFAOYSA-N
XLogP0.05
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-4-methoxyimino-3-oxobutanoate?
The IUPAC name of methyl 4-fluoro-4-methoxyimino-3-oxobutanoate (CID 54228529) is methyl 4-fluoro-4-methoxyimino-3-oxobutanoate.
What is the SMILES notation for methyl 4-fluoro-4-methoxyimino-3-oxobutanoate?
The canonical SMILES for methyl 4-fluoro-4-methoxyimino-3-oxobutanoate is CON=C(F)C(=O)CC(=O)OC.
What is the InChIKey of methyl 4-fluoro-4-methoxyimino-3-oxobutanoate?
The InChIKey is QHOIXCNRTFRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FNO4/c1-11-5(10)3-4(9)6(7)8-12-2/h3H2,1-2H3.
What are the key properties of methyl 4-fluoro-4-methoxyimino-3-oxobutanoate?
methyl 4-fluoro-4-methoxyimino-3-oxobutanoate has a molecular weight of 177.13 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-4-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 54228529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).