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

C₁₂H₂₃NO₃ — CID 63966632

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 Name: Ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
• PubChem CID: 63966632
• Molecular Formula: C₁₂H₂₃NO₃
• Molecular Weight: 229.32 g/mol
• Exact Mass: 229.17
• IUPAC Name: ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
• SMILES: CCOC(=O)CC(=O)CN(C)C(C)(C)CC
• InChI: InChI=1S/C12H23NO3/c1-6-12(3,4)13(5)9-10(14)8-11(15)16-7-2/h6-9H2,1-5H3
• InChIKey: NQCROGGBBJSDHL-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.32
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 63966632 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.