ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate

C11H19NO4 — CID 54328700

IUPACethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
SMILESCCOC(=O)C/N=C(\C)C(C)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-5-15-10(13)7-12-9(4)8(3)11(14)16-6-2/h8H,5-7H2,1-4H3/b12-9+
InChIKeySWUGLCNGYNGVKX-FMIVXFBMSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds6

About ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate

ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate (PubChem CID 54328700) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
PubChem CID54328700
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
SMILESCCOC(=O)C/N=C(\C)C(C)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-5-15-10(13)7-12-9(4)8(3)11(14)16-6-2/h8H,5-7H2,1-4H3/b12-9+
InChIKeySWUGLCNGYNGVKX-FMIVXFBMSA-N
XLogP1.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate (CID 54328700) is ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate is CCOC(=O)C/N=C(\C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate?
The InChIKey is SWUGLCNGYNGVKX-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-15-10(13)7-12-9(4)8(3)11(14)16-6-2/h8H,5-7H2,1-4H3/b12-9+.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate?
ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate has a molecular weight of 229.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate is sourced from PubChem (CID 54328700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).