ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate

C12H20N2O3 — CID 54967809

IUPACethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)11(15)13-9-6-8-14-7-4-3-5-10(9)14/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyYDYOKIKNZYKKRC-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.29
Rot. Bonds2

About ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate

ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate (PubChem CID 54967809) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate
PubChem CID54967809
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCN2CCCCC12
InChIInChI=1S/C12H20N2O3/c1-2-17-12(16)11(15)13-9-6-8-14-7-4-3-5-10(9)14/h9-10H,2-8H2,1H3,(H,13,15)
InChIKeyYDYOKIKNZYKKRC-UHFFFAOYSA-N
XLogP0.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate 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-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate (CID 54967809) is ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate is CCOC(=O)C(=O)NC1CCN2CCCCC12.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate?
The InChIKey is YDYOKIKNZYKKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-2-17-12(16)11(15)13-9-6-8-14-7-4-3-5-10(9)14/h9-10H,2-8H2,1H3,(H,13,15).
What are the key properties of ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate?
ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate has a molecular weight of 240.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoacetate is sourced from PubChem (CID 54967809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).