ethyl 2-methoxycarbonylimino-3-methylbutanoate

C9H15NO4 — CID 123209502

IUPACethyl 2-methoxycarbonylimino-3-methylbutanoate
SMILESCCOC(=O)C(=NC(=O)OC)C(C)C
InChIInChI=1S/C9H15NO4/c1-5-14-8(11)7(6(2)3)10-9(12)13-4/h6H,5H2,1-4H3
InChIKeyQTAZFXHMFBOKKP-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.41
Rot. Bonds3

About ethyl 2-methoxycarbonylimino-3-methylbutanoate

ethyl 2-methoxycarbonylimino-3-methylbutanoate (PubChem CID 123209502) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-methoxycarbonylimino-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-methoxycarbonylimino-3-methylbutanoate
PubChem CID123209502
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-methoxycarbonylimino-3-methylbutanoate
SMILESCCOC(=O)C(=NC(=O)OC)C(C)C
InChIInChI=1S/C9H15NO4/c1-5-14-8(11)7(6(2)3)10-9(12)13-4/h6H,5H2,1-4H3
InChIKeyQTAZFXHMFBOKKP-UHFFFAOYSA-N
XLogP1.41
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-methoxycarbonylimino-3-methylbutanoate 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 2-methoxycarbonylimino-3-methylbutanoate?
The IUPAC name of ethyl 2-methoxycarbonylimino-3-methylbutanoate (CID 123209502) is ethyl 2-methoxycarbonylimino-3-methylbutanoate.
What is the SMILES notation for ethyl 2-methoxycarbonylimino-3-methylbutanoate?
The canonical SMILES for ethyl 2-methoxycarbonylimino-3-methylbutanoate is CCOC(=O)C(=NC(=O)OC)C(C)C.
What is the InChIKey of ethyl 2-methoxycarbonylimino-3-methylbutanoate?
The InChIKey is QTAZFXHMFBOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-14-8(11)7(6(2)3)10-9(12)13-4/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-methoxycarbonylimino-3-methylbutanoate?
ethyl 2-methoxycarbonylimino-3-methylbutanoate has a molecular weight of 201.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxycarbonylimino-3-methylbutanoate is sourced from PubChem (CID 123209502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).