ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate

C12H23NO3 — CID 115138675

IUPACethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
SMILESCCOC(=O)CC(=O)NCC(C)(C)C(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)13-8-12(4,5)9(2)3/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyVCYBCKOBLGGLPY-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds6

About ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate

ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate (PubChem CID 115138675) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
PubChem CID115138675
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
SMILESCCOC(=O)CC(=O)NCC(C)(C)C(C)C
InChIInChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)13-8-12(4,5)9(2)3/h9H,6-8H2,1-5H3,(H,13,14)
InChIKeyVCYBCKOBLGGLPY-UHFFFAOYSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,2,3-trimethylbutylamino)acetate
CID 107095555
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
CID 86326306
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
CID 15937007
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
6-amino-4-methyl-N-(2,2,3-trimethylbutyl)hexanamide
CID 114100113
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
methyl 2-(2,2,3-trimethylbutylamino)butanoate
CID 107302680
2-oxo-N-(2,2,3-trimethylbutyl)acetamide
CID 115166789
ethyl 4-methoxy-5-methyl-3-oxohexanoate
CID 116728028
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate?
The IUPAC name of ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate (CID 115138675) is ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate is CCOC(=O)CC(=O)NCC(C)(C)C(C)C.
What is the InChIKey of ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate?
The InChIKey is VCYBCKOBLGGLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-16-11(15)7-10(14)13-8-12(4,5)9(2)3/h9H,6-8H2,1-5H3,(H,13,14).
What are the key properties of ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate?
ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate is sourced from PubChem (CID 115138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).