tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate

C9H13F2NO4 — CID 54363554

IUPACtert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate
SMILESCC(=O)C(=NOC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H13F2NO4/c1-5(13)6(12-16-8(10)11)7(14)15-9(2,3)4/h8H,1-4H3
InChIKeyUOEPIAWHICKDOA-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.51
Rot. Bonds4

About tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate

tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate (PubChem CID 54363554) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate
PubChem CID54363554
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Nametert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate
SMILESCC(=O)C(=NOC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H13F2NO4/c1-5(13)6(12-16-8(10)11)7(14)15-9(2,3)4/h8H,1-4H3
InChIKeyUOEPIAWHICKDOA-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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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Related Compounds

ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864962
Ethyl 2-ethoxyimino-3-oxobutyrate
CID 54511140
Ethyl 4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
CID 3722179
ethyl (2Z)-4,4,4-trifluoro-2-methoxyimino-3-oxobutanoate
CID 5904450
ethyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
CID 19774094
Ethyl 2-(difluoromethoxyimino)-3-oxobutanoate
CID 53679742
Methyl 2-fluoromethoxyiminoaceto-acetate
CID 53797997
Methyl 2-[(2-fluoroethoxy)imino]-3-oxobutanoate
CID 71325706
methyl (2E)-2-(fluoromethoxyimino)-3-oxobutanoate
CID 88300084
tert-butyl (2E)-2-(difluoromethoxyimino)-3-oxobutanoate
CID 88446049
Tert-butyl 2,2-difluoro-4-methoxyimino-3-oxobutanoate
CID 173407609
Tert-butyl 4,4-difluoro-2-methoxyimino-3-oxobutanoate
CID 173407611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate (CID 54363554) is tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate is CC(=O)C(=NOC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate?
The InChIKey is UOEPIAWHICKDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-5(13)6(12-16-8(10)11)7(14)15-9(2,3)4/h8H,1-4H3.
What are the key properties of tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate?
tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate has a molecular weight of 237.20 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(difluoromethoxyimino)-3-oxobutanoate is sourced from PubChem (CID 54363554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).