tert-butyl (2E)-2-methoxyimino-3-oxobutanoate

C9H15NO4 — CID 6420697

IUPACtert-butyl (2E)-2-methoxyimino-3-oxobutanoate
SMILESCO/N=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/b10-7+
InChIKeyNGQMPYHAZGBVKN-JXMROGBWSA-N
MW201.22 g/mol
LogP0.92
Rot. Bonds3

About tert-butyl (2E)-2-methoxyimino-3-oxobutanoate

tert-butyl (2E)-2-methoxyimino-3-oxobutanoate (PubChem CID 6420697) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is tert-butyl (2E)-2-methoxyimino-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2E)-2-methoxyimino-3-oxobutanoate
PubChem CID6420697
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametert-butyl (2E)-2-methoxyimino-3-oxobutanoate
SMILESCO/N=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/b10-7+
InChIKeyNGQMPYHAZGBVKN-JXMROGBWSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-methoxyimino-3-oxobutanoate?
The IUPAC name of tert-butyl (2E)-2-methoxyimino-3-oxobutanoate (CID 6420697) is tert-butyl (2E)-2-methoxyimino-3-oxobutanoate.
What is the SMILES notation for tert-butyl (2E)-2-methoxyimino-3-oxobutanoate?
The canonical SMILES for tert-butyl (2E)-2-methoxyimino-3-oxobutanoate is CO/N=C(\C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E)-2-methoxyimino-3-oxobutanoate?
The InChIKey is NGQMPYHAZGBVKN-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)7(10-13-5)8(12)14-9(2,3)4/h1-5H3/b10-7+.
What are the key properties of tert-butyl (2E)-2-methoxyimino-3-oxobutanoate?
tert-butyl (2E)-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 (2E)-2-methoxyimino-3-oxobutanoate is sourced from PubChem (CID 6420697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).