ethyl 4-acetyloxy-3-iminobutanoate

C8H13NO4 — CID 54112057

IUPACethyl 4-acetyloxy-3-iminobutanoate
SMILES[H]/N=C(\COC(C)=O)CC(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h9H,3-5H2,1-2H3/b9-7-
InChIKeyNHUOSULZMJRTJJ-CLFYSBASSA-N
MW187.19 g/mol
LogP0.52
Rot. Bonds5

About ethyl 4-acetyloxy-3-iminobutanoate

ethyl 4-acetyloxy-3-iminobutanoate (PubChem CID 54112057) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 4-acetyloxy-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-3-iminobutanoate
PubChem CID54112057
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 4-acetyloxy-3-iminobutanoate
SMILES[H]/N=C(\COC(C)=O)CC(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h9H,3-5H2,1-2H3/b9-7-
InChIKeyNHUOSULZMJRTJJ-CLFYSBASSA-N
XLogP0.52
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-acetyloxy-3-iminobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-3-iminobutanoate?
The IUPAC name of ethyl 4-acetyloxy-3-iminobutanoate (CID 54112057) is ethyl 4-acetyloxy-3-iminobutanoate.
What is the SMILES notation for ethyl 4-acetyloxy-3-iminobutanoate?
The canonical SMILES for ethyl 4-acetyloxy-3-iminobutanoate is [H]/N=C(\COC(C)=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-acetyloxy-3-iminobutanoate?
The InChIKey is NHUOSULZMJRTJJ-CLFYSBASSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8(11)4-7(9)5-13-6(2)10/h9H,3-5H2,1-2H3/b9-7-.
What are the key properties of ethyl 4-acetyloxy-3-iminobutanoate?
ethyl 4-acetyloxy-3-iminobutanoate has a molecular weight of 187.19 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-3-iminobutanoate is sourced from PubChem (CID 54112057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).