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

C15H21NO4 — CID 70982994

IUPACmethyl (2S)-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/t15-/m0/s1
InChIKeyPBYHTLIYRTYOAB-HNNXBMFYSA-N
MW279.34 g/mol
LogP1.86
Rot. Bonds6

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

methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate (PubChem CID 70982994) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate
PubChem CID70982994
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (2S)-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/t15-/m0/s1
InChIKeyPBYHTLIYRTYOAB-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate (CID 70982994) is methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl (2S)-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 (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
The InChIKey is PBYHTLIYRTYOAB-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate?
methyl (2S)-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 (2S)-2-(2,6-dimethylanilino)-4-methoxy-2-methyl-3-oxobutanoate is sourced from PubChem (CID 70982994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).