ethyl 4-acetyloxy-3-methyliminobutanoate

C9H15NO4 — CID 54557934

IUPACethyl 4-acetyloxy-3-methyliminobutanoate
SMILESCCOC(=O)C/C(COC(C)=O)=N/C
InChIInChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h4-6H2,1-3H3/b10-8-
InChIKeyZOMCGIZTEOJTSJ-NTMALXAHSA-N
MW201.22 g/mol
LogP0.57
Rot. Bonds5

About ethyl 4-acetyloxy-3-methyliminobutanoate

ethyl 4-acetyloxy-3-methyliminobutanoate (PubChem CID 54557934) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 4-acetyloxy-3-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-3-methyliminobutanoate
PubChem CID54557934
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 4-acetyloxy-3-methyliminobutanoate
SMILESCCOC(=O)C/C(COC(C)=O)=N/C
InChIInChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h4-6H2,1-3H3/b10-8-
InChIKeyZOMCGIZTEOJTSJ-NTMALXAHSA-N
XLogP0.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-acetyloxy-3-methyliminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(6-oxo-2,3-dihydro-1,4-oxazin-5-yl)acetate
CID 7082498
Dimethyl 2-propan-2-yliminobutanedioate
CID 7164711
Ethyl 3-(methylimino)butanoate
CID 12399140
Ethyl 2-methyliminobutanoate
CID 18322595
Diethyl 2-iminobutanedioate
CID 18977200
Ethyl 5-(acetyloxymethyl)-2-oxoimidazole-4-carboxylate
CID 20479028
Methyl 2-methyliminobutanoate
CID 20717772
Propyl 4-acetyloxy-3-ethyliminobutanoate
CID 53737713
Propyl 3-methyliminobutanoate
CID 53738329
Methyl 4-acetyloxy-3-iminobutanoate
CID 53795492
Ethyl 3-ethyliminobutanoate
CID 53856161
Dipropan-2-yl 2-methyliminobutanedioate
CID 53859199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-3-methyliminobutanoate?
The IUPAC name of ethyl 4-acetyloxy-3-methyliminobutanoate (CID 54557934) is ethyl 4-acetyloxy-3-methyliminobutanoate.
What is the SMILES notation for ethyl 4-acetyloxy-3-methyliminobutanoate?
The canonical SMILES for ethyl 4-acetyloxy-3-methyliminobutanoate is CCOC(=O)C/C(COC(C)=O)=N/C.
What is the InChIKey of ethyl 4-acetyloxy-3-methyliminobutanoate?
The InChIKey is ZOMCGIZTEOJTSJ-NTMALXAHSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-13-9(12)5-8(10-3)6-14-7(2)11/h4-6H2,1-3H3/b10-8-.
What are the key properties of ethyl 4-acetyloxy-3-methyliminobutanoate?
ethyl 4-acetyloxy-3-methyliminobutanoate has a molecular weight of 201.22 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-3-methyliminobutanoate is sourced from PubChem (CID 54557934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).