ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate

C9H15NO5 — CID 533946

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CNC(=O)CC(=O)OCC
InChIInChI=1S/C9H15NO5/c1-3-14-8(12)5-7(11)10-6-9(13)15-4-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyDFQQYYNSQWWZNH-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.38
Rot. Bonds6

About ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate

ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate (PubChem CID 533946) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
PubChem CID533946
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
SMILESCCOC(=O)CNC(=O)CC(=O)OCC
InChIInChI=1S/C9H15NO5/c1-3-14-8(12)5-7(11)10-6-9(13)15-4-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyDFQQYYNSQWWZNH-UHFFFAOYSA-N
XLogP-0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate 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-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate (CID 533946) is ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate is CCOC(=O)CNC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
The InChIKey is DFQQYYNSQWWZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-14-8(12)5-7(11)10-6-9(13)15-4-2/h3-6H2,1-2H3,(H,10,11).
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate?
ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate has a molecular weight of 217.22 g/mol, XLogP of -0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate is sourced from PubChem (CID 533946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).