ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate

C9H15NO3 — CID 23452234

IUPACethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(C(=O)OCC)C(C)C(=O)NC
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)7(3)6(2)8(11)10-4/h6H,3,5H2,1-2,4H3,(H,10,11)
InChIKeyPGQWNRSUBBKDSS-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.49
Rot. Bonds4

About ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate

ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate (PubChem CID 23452234) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate
PubChem CID23452234
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate
SMILESC=C(C(=O)OCC)C(C)C(=O)NC
InChIInChI=1S/C9H15NO3/c1-5-13-9(12)7(3)6(2)8(11)10-4/h6H,3,5H2,1-2,4H3,(H,10,11)
InChIKeyPGQWNRSUBBKDSS-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate?
The IUPAC name of ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate (CID 23452234) is ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate.
What is the SMILES notation for ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate?
The canonical SMILES for ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate is C=C(C(=O)OCC)C(C)C(=O)NC.
What is the InChIKey of ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate?
The InChIKey is PGQWNRSUBBKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-13-9(12)7(3)6(2)8(11)10-4/h6H,3,5H2,1-2,4H3,(H,10,11).
What are the key properties of ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate?
ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate has a molecular weight of 185.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(methylamino)-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 23452234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).