ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate

C13H21NO2 — CID 70080755

IUPACethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCN2CCCCC2C1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3
InChIKeyYRFRZXBXYSRPSB-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds2

About ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate

ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate (PubChem CID 70080755) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
PubChem CID70080755
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCN2CCCCC2C1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3
InChIKeyYRFRZXBXYSRPSB-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate 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-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The IUPAC name of ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate (CID 70080755) is ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate is CCOC(=O)C=C1CCN2CCCCC2C1.
What is the InChIKey of ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
The InChIKey is YRFRZXBXYSRPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-13(15)10-11-6-8-14-7-4-3-5-12(14)9-11/h10,12H,2-9H2,1H3.
What are the key properties of ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate?
ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate has a molecular weight of 223.32 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ylidene)acetate is sourced from PubChem (CID 70080755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).