ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate

C9H15NO5 — CID 54419225

IUPACethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
SMILESCCOC(=O)CC(=NC(=O)OC)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-7(10-9(12)13-3)6-8(11)15-5-2/h4-6H2,1-3H3
InChIKeyVZPVIVPRVQDAIA-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate

ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate (PubChem CID 54419225) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
PubChem CID54419225
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
SMILESCCOC(=O)CC(=NC(=O)OC)OCC
InChIInChI=1S/C9H15NO5/c1-4-14-7(10-9(12)13-3)6-8(11)15-5-2/h4-6H2,1-3H3
InChIKeyVZPVIVPRVQDAIA-UHFFFAOYSA-N
XLogP1.14
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate 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 3-ethoxy-3-methoxycarbonyliminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate (CID 54419225) is ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate is CCOC(=O)CC(=NC(=O)OC)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate?
The InChIKey is VZPVIVPRVQDAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-14-7(10-9(12)13-3)6-8(11)15-5-2/h4-6H2,1-3H3.
What are the key properties of ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate?
ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate has a molecular weight of 217.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate is sourced from PubChem (CID 54419225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).