methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate

C15H21NO4 — CID 67984261

IUPACmethyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
SMILESCOCC(=O)C(C)(Nc1c(C)cccc1C)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-10-7-6-8-11(2)13(10)16-15(3,14(18)20-5)12(17)9-19-4/h6-8,16H,9H2,1-5H3
InChIKeyPBYHTLIYRTYOAB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.86
Rot. Bonds6

About methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate

methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate (PubChem CID 67984261) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
PubChem CID67984261
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
SMILESCOCC(=O)C(C)(Nc1c(C)cccc1C)C(=O)OC
InChIInChI=1S/C15H21NO4/c1-10-7-6-8-11(2)13(10)16-15(3,14(18)20-5)12(17)9-19-4/h6-8,16H,9H2,1-5H3
InChIKeyPBYHTLIYRTYOAB-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-Dimethylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2511118
Methyl 1-[(2,6-dimethylphenyl)(2-methoxyacetyl)amino]cyclopropanecarboxylate
CID 13132099
methyl 4-(ethylcarbamoyloxy)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)butanoate
CID 13325509
Methyl 2-(2,6-dimethylanilino)-4-methoxybutanoate
CID 13345241
(2-Methoxyacetyl) 2-(2,6-dimethylanilino)propanoate
CID 17897823
(2-butoxy-2-oxoethyl) (2S)-2-(2,6-dimethylanilino)propanoate
CID 53660024
Methyl 4-(2,6-dimethylanilino)-3-ethoxy-4-oxobutanoate
CID 56988188
4-(2,6-Dimethylanilino)-3-methoxy-4-oxobutanoic acid
CID 70508088
3-Acetyloxy-4-(2,6-dimethylanilino)-4-oxobutanoic acid
CID 70509321
4-(2,6-Dimethylanilino)-3-ethoxy-4-oxobutanoic acid
CID 70509672
methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
CID 70982994
methyl 2-(N-methoxy-2,6-dimethylanilino)-2-methyl-3-oxobutanoate
CID 88423617

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The IUPAC name of methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate (CID 67984261) is methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate is COCC(=O)C(C)(Nc1c(C)cccc1C)C(=O)OC.
What is the InChIKey of methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The InChIKey is PBYHTLIYRTYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)13(10)16-15(3,14(18)20-5)12(17)9-19-4/h6-8,16H,9H2,1-5H3.
What are the key properties of methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 67984261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).