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

C12H23NO3 — CID 63898110

IUPACethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)CC
InChIInChI=1S/C12H23NO3/c1-5-10(3)8-13(4)9-11(14)7-12(15)16-6-2/h10H,5-9H2,1-4H3
InChIKeyOQATTZWMMZNQQA-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.49
Rot. Bonds8

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

ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate (PubChem CID 63898110) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
PubChem CID63898110
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC(C)CC
InChIInChI=1S/C12H23NO3/c1-5-10(3)8-13(4)9-11(14)7-12(15)16-6-2/h10H,5-9H2,1-4H3
InChIKeyOQATTZWMMZNQQA-UHFFFAOYSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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-[2-cyanopropyl(methyl)amino]-3-oxobutanoate
CID 63898502
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 4-[butan-2-yl(ethyl)amino]-3-oxobutanoate
CID 63897925
ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
CID 63897953
methyl 3-[(2-ethoxy-2-oxoethyl)-methylamino]-2-methylpropanoate
CID 60966424
ethyl 4-[methyl(2-methylbutan-2-yl)amino]-3-oxobutanoate
CID 63966632
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
CID 63898313
ethyl 2-amino-4-[methyl(2-methylbutyl)amino]butanoate
CID 63029409
ethyl 6-methyl-3,5-dioxoheptanoate
CID 162481991
ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
CID 63897372
1-[methyl(2-methylbutyl)amino]-3-phenylpropan-2-one
CID 43796143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate (CID 63898110) is ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)CC(C)CC.
What is the InChIKey of ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate?
The InChIKey is OQATTZWMMZNQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-10(3)8-13(4)9-11(14)7-12(15)16-6-2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate?
ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate has a molecular weight of 229.32 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl(2-methylbutyl)amino]-3-oxobutanoate is sourced from PubChem (CID 63898110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).