tert-butyl 2-methoxyimino-3-oxobutanoate

C9H15NO4 — CID 54110352

IUPACtert-butyl 2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-6(11)7(10-13-5)8(12)14-9(2,3)4/h1-5H3
InChIKeyNGQMPYHAZGBVKN-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl 2-methoxyimino-3-oxobutanoate

tert-butyl 2-methoxyimino-3-oxobutanoate (PubChem CID 54110352) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl 2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-methoxyimino-3-oxobutanoate
PubChem CID54110352
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl 2-methoxyimino-3-oxobutanoate
SMILESCON=C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO4/c1-6(11)7(10-13-5)8(12)14-9(2,3)4/h1-5H3
InChIKeyNGQMPYHAZGBVKN-UHFFFAOYSA-N
XLogP0.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.92
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

tert-butyl (2Z)-2-methoxyimino-3-oxobutanoate
CID 6420338
2-methoxyimino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 54082963
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-oxobutanoic acid
CID 56999055
ditert-butyl oxalate;hydrazine
CID 88669499
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl (propan-2-ylideneamino) carbonate
CID 11116536
2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoic acid
CID 56624878
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl acetate
CID 159704758
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxyimino-3-oxobutanoate?
The IUPAC name of tert-butyl 2-methoxyimino-3-oxobutanoate (CID 54110352) is tert-butyl 2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-methoxyimino-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-methoxyimino-3-oxobutanoate is CON=C(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methoxyimino-3-oxobutanoate?
The InChIKey is NGQMPYHAZGBVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)7(10-13-5)8(12)14-9(2,3)4/h1-5H3.
What are the key properties of tert-butyl 2-methoxyimino-3-oxobutanoate?
tert-butyl 2-methoxyimino-3-oxobutanoate has a molecular weight of 201.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 54110352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).