ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate

C12H23NO3 — CID 63966632

IUPACethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)C(C)(C)CC
InChIInChI=1S/C12H23NO3/c1-6-12(3,4)13(5)9-10(14)8-11(15)16-7-2/h6-9H2,1-5H3
InChIKeyNQCROGGBBJSDHL-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.63
Rot. Bonds7

About ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate

ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate (PubChem CID 63966632) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
PubChem CID63966632
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)C(C)(C)CC
InChIInChI=1S/C12H23NO3/c1-6-12(3,4)13(5)9-10(14)8-11(15)16-7-2/h6-9H2,1-5H3
InChIKeyNQCROGGBBJSDHL-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
CID 63897953
1-[methyl(2-methylbutan-2-yl)amino]butan-2-one
CID 63966415
ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
CID 63898110
ethyl 2-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]acetate
CID 63960119
ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
CID 63898502
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 4-[butan-2-yl(ethyl)amino]-3-oxobutanoate
CID 63897925
N-(3-aminopropyl)-N-methyl-2-[methyl(2-methylbutan-2-yl)amino]acetamide
CID 63983300
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
methyl 2-amino-3-[methyl(2-methylbutan-2-yl)amino]propanoate
CID 63965365

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate (CID 63966632) is ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)C(C)(C)CC.
What is the InChIKey of ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate?
The InChIKey is NQCROGGBBJSDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-12(3,4)13(5)9-10(14)8-11(15)16-7-2/h6-9H2,1-5H3.
What are the key properties of ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate?
ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate is sourced from PubChem (CID 63966632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).