ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate

C12H23NO3 — CID 63897953

IUPACethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)8-13(5)9-12(2,3)4/h6-9H2,1-5H3
InChIKeyWOHAJNJTJYYQIR-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.49
Rot. Bonds6

About ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate

ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate (PubChem CID 63897953) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
PubChem CID63897953
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)8-13(5)9-12(2,3)4/h6-9H2,1-5H3
InChIKeyWOHAJNJTJYYQIR-UHFFFAOYSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.49
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-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
CID 63966632
ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
CID 63898110
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
ethyl 4-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
CID 63898502
iodo 2-[2,2-dimethylpropyl(methyl)amino]acetate
CID 139316007
ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
CID 63897372
ethyl 2-[(2-hydroxy-2,3-dimethylbutyl)-methylamino]acetate
CID 114448917
ethyl 5-[ethyl(methyl)amino]-4-oxopentanoate
CID 103484137
ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
CID 63897751
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 4-[butan-2-yl(ethyl)amino]-3-oxobutanoate
CID 63897925
diethyl propanedioate;ethane
CID 123991095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate (CID 63897953) is ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)CC(C)(C)C.
What is the InChIKey of ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate?
The InChIKey is WOHAJNJTJYYQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)8-13(5)9-12(2,3)4/h6-9H2,1-5H3.
What are the key properties of ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate?
ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate is sourced from PubChem (CID 63897953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).