ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate

C12H19NO2 — CID 104503385

IUPACethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1CN2CCC1CC2
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)9(2)11-8-13-6-4-10(11)5-7-13/h10H,3-8H2,1-2H3
InChIKeyGYPLGYYMFPNTNT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.59
Rot. Bonds2

About ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate

ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate (PubChem CID 104503385) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate.

Molecular Properties

Compound Nameethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate
PubChem CID104503385
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate
SMILESCCOC(=O)C(C)=C1CN2CCC1CC2
InChIInChI=1S/C12H19NO2/c1-3-15-12(14)9(2)11-8-13-6-4-10(11)5-7-13/h10H,3-8H2,1-2H3
InChIKeyGYPLGYYMFPNTNT-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.59
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-azabicyclo[2.2.2]octan-3-ylidene)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(1-azabicyclo[3.2.1]octan-4-ylidene)propanoate
CID 105365529
(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)ethanamine
CID 118049819
ethyl 2-(2-ethylcyclopentylidene)propanoate
CID 104865535
ethyl 2-(4-methylcyclohexylidene)propanoate
CID 11041686
(1E)-1-(1-azabicyclo[2.2.2]octan-3-ylidene)butan-2-one
CID 10607439
ethyl (2E)-2-(3-methylcyclohexylidene)propanoate
CID 102005567
ethyl (3Z)-3-(1-ethoxy-1-oxopropan-2-ylidene)cyclopentane-1-carboxylate
CID 70850765
ethyl 2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]prop-2-enoate
CID 138718030
ethyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
CID 151513288
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
ethyl 2-(4-aminopiperidin-1-yl)-2-oxoacetate
CID 61403502
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate?
The IUPAC name of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate (CID 104503385) is ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate.
What is the SMILES notation for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate?
The canonical SMILES for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate is CCOC(=O)C(C)=C1CN2CCC1CC2.
What is the InChIKey of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate?
The InChIKey is GYPLGYYMFPNTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-15-12(14)9(2)11-8-13-6-4-10(11)5-7-13/h10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate?
ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate has a molecular weight of 209.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-azabicyclo[2.2.2]octan-3-ylidene)propanoate is sourced from PubChem (CID 104503385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).