ethyl N-ethoxycarbonyl-2-methoxyethanimidate

C8H15NO4 — CID 90426579

IUPACethyl N-ethoxycarbonyl-2-methoxyethanimidate
SMILESCCOC(=O)N=C(COC)OCC
InChIInChI=1S/C8H15NO4/c1-4-12-7(6-11-3)9-8(10)13-5-2/h4-6H2,1-3H3
InChIKeyKIYQOAHRAVZPEW-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.22
Rot. Bonds4

About ethyl N-ethoxycarbonyl-2-methoxyethanimidate

ethyl N-ethoxycarbonyl-2-methoxyethanimidate (PubChem CID 90426579) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-2-methoxyethanimidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-2-methoxyethanimidate
PubChem CID90426579
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethyl N-ethoxycarbonyl-2-methoxyethanimidate
SMILESCCOC(=O)N=C(COC)OCC
InChIInChI=1S/C8H15NO4/c1-4-12-7(6-11-3)9-8(10)13-5-2/h4-6H2,1-3H3
InChIKeyKIYQOAHRAVZPEW-UHFFFAOYSA-N
XLogP1.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-ethoxycarbonyl-2-methoxyethanimidate 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 N-ethoxycarbonyl-2-methoxyethanimidate?
The IUPAC name of ethyl N-ethoxycarbonyl-2-methoxyethanimidate (CID 90426579) is ethyl N-ethoxycarbonyl-2-methoxyethanimidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-2-methoxyethanimidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-2-methoxyethanimidate is CCOC(=O)N=C(COC)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-2-methoxyethanimidate?
The InChIKey is KIYQOAHRAVZPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-12-7(6-11-3)9-8(10)13-5-2/h4-6H2,1-3H3.
What are the key properties of ethyl N-ethoxycarbonyl-2-methoxyethanimidate?
ethyl N-ethoxycarbonyl-2-methoxyethanimidate has a molecular weight of 189.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-2-methoxyethanimidate is sourced from PubChem (CID 90426579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).