tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate

C9H13F2NO4 — CID 173407611

IUPACtert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(=O)OC(C)(C)C)C(=O)C(F)F
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)5(12-15-4)6(13)7(10)11/h7H,1-4H3
InChIKeyTWNNFVBKZOMALO-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.16
Rot. Bonds4

About tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate

tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate (PubChem CID 173407611) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate
PubChem CID173407611
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Nametert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(=O)OC(C)(C)C)C(=O)C(F)F
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)5(12-15-4)6(13)7(10)11/h7H,1-4H3
InChIKeyTWNNFVBKZOMALO-UHFFFAOYSA-N
XLogP1.16
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate?
The IUPAC name of tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate (CID 173407611) is tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate is CON=C(C(=O)OC(C)(C)C)C(=O)C(F)F.
What is the InChIKey of tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate?
The InChIKey is TWNNFVBKZOMALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)5(12-15-4)6(13)7(10)11/h7H,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate?
tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate has a molecular weight of 237.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 173407611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).