tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate

C11H17NO6 — CID 53440798

IUPACtert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate
SMILESCOC(=O)CON=C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO6/c1-7(13)9(10(15)18-11(2,3)4)12-17-6-8(14)16-5/h6H2,1-5H3
InChIKeyJDPTWNBRKKNMHW-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.46
Rot. Bonds5

About tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate

tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate (PubChem CID 53440798) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate
PubChem CID53440798
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nametert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate
SMILESCOC(=O)CON=C(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO6/c1-7(13)9(10(15)18-11(2,3)4)12-17-6-8(14)16-5/h6H2,1-5H3
InChIKeyJDPTWNBRKKNMHW-UHFFFAOYSA-N
XLogP0.46
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(2,4-dioxopentan-3-ylideneamino)oxy-2-methyl-3-oxobutanoate
CID 102138925
ethyl 2-[(E)-3,3-dimethylbutan-2-ylideneamino]oxy-2-methyl-3-oxobutanoate
CID 178337431
ethyl 2-[(Z)-(1-ethoxy-1-oxopropan-2-ylidene)amino]oxy-2-methyl-3-oxobutanoate
CID 178337436
ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864962
Cefixime Impurity 44
CID 19790207
Ethyl 2-ethoxyimino-3-oxobutyrate
CID 54511140
(Z)-2-Methoxyimino-3-oxobutyric acid, 1,1-dimethylethyl ester
CID 6420338
2-(Methoxyimino)-3-oxo-butanoic Acid 1,1-Dimethylethyl Ester
CID 6420697
ethyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]-3-oxobutanoate
CID 14864961
ethyl 2-[(E)-(1-ethoxy-1-oxopropan-2-ylidene)amino]oxy-2-methyl-3-oxobutanoate
CID 178337441
tert-butyl (2Z)-2-ethoxyimino-3-oxobutanoate
CID 100926509
tert-butyl (2E)-2-ethoxyimino-3-oxobutanoate
CID 100926510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate (CID 53440798) is tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate is COC(=O)CON=C(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate?
The InChIKey is JDPTWNBRKKNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(13)9(10(15)18-11(2,3)4)12-17-6-8(14)16-5/h6H2,1-5H3.
What are the key properties of tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate?
tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate has a molecular weight of 259.26 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-2-oxoethoxy)imino-3-oxobutanoate is sourced from PubChem (CID 53440798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).