4-methoxy-2-methylimino-4-oxobutanoate

C6H8NO4- — CID 7574671

IUPAC4-methoxy-2-methylimino-4-oxobutanoate
SMILESC/N=C(/CC(=O)OC)C(=O)[O-]
InChIInChI=1S/C6H9NO4/c1-7-4(6(9)10)3-5(8)11-2/h3H2,1-2H3,(H,9,10)/p-1/b7-4-
InChIKeyCENBFOKDLKTABW-DAXSKMNVSA-M
MW158.13 g/mol
LogP-1.63
Rot. Bonds3

About 4-methoxy-2-methylimino-4-oxobutanoate

4-methoxy-2-methylimino-4-oxobutanoate (PubChem CID 7574671) has the molecular formula C6H8NO4- and a molecular weight of 158.13 g/mol. Its IUPAC name is 4-methoxy-2-methylimino-4-oxobutanoate.

Molecular Properties

Compound Name4-methoxy-2-methylimino-4-oxobutanoate
PubChem CID7574671
Molecular FormulaC6H8NO4-
Molecular Weight158.13 g/mol
Exact Mass158.05
IUPAC Name4-methoxy-2-methylimino-4-oxobutanoate
SMILESC/N=C(/CC(=O)OC)C(=O)[O-]
InChIInChI=1S/C6H9NO4/c1-7-4(6(9)10)3-5(8)11-2/h3H2,1-2H3,(H,9,10)/p-1/b7-4-
InChIKeyCENBFOKDLKTABW-DAXSKMNVSA-M
XLogP-1.63
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Butanedioic acid, diazo-, dimethyl ester
CID 547998
Butanedioic acid, (methoxyimino)-, dimethyl ester, (Z)-
CID 547984
Butanedioic acid, (methoxyimino)-, dimethyl ester
CID 9601707
Methyl 3-methyliminobutanoate
CID 6933507
Methyl 2-(6-oxo-2,3-dihydro-1,4-oxazin-5-yl)acetate
CID 7082498
Dimethyl 2-propan-2-yliminobutanedioate
CID 7164711
Ethyl 2-methyliminobutanoate
CID 18322595
Methyl 2-methyliminobutanoate
CID 20717772
2-Methyliminobutanedioic acid
CID 21553050
Dimethyl 2-iminobutanedioate
CID 51613809
Propyl 4-acetyloxy-3-ethyliminobutanoate
CID 53737713
Dipropan-2-yl 2-methyliminobutanedioate
CID 53859199

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylimino-4-oxobutanoate?
The IUPAC name of 4-methoxy-2-methylimino-4-oxobutanoate (CID 7574671) is 4-methoxy-2-methylimino-4-oxobutanoate.
What is the SMILES notation for 4-methoxy-2-methylimino-4-oxobutanoate?
The canonical SMILES for 4-methoxy-2-methylimino-4-oxobutanoate is C/N=C(/CC(=O)OC)C(=O)[O-].
What is the InChIKey of 4-methoxy-2-methylimino-4-oxobutanoate?
The InChIKey is CENBFOKDLKTABW-DAXSKMNVSA-M. The full InChI is InChI=1S/C6H9NO4/c1-7-4(6(9)10)3-5(8)11-2/h3H2,1-2H3,(H,9,10)/p-1/b7-4-.
What are the key properties of 4-methoxy-2-methylimino-4-oxobutanoate?
4-methoxy-2-methylimino-4-oxobutanoate has a molecular weight of 158.13 g/mol, XLogP of -1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylimino-4-oxobutanoate is sourced from PubChem (CID 7574671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).