ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate

C9H16N2O2 — CID 11008602

IUPACethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1CN2CCN1CC2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10/h8H,2-7H2,1H3
InChIKeyHXGLXQDKRXSLFI-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.45
Rot. Bonds2

About ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate

ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 11008602) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID11008602
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1CN2CCN1CC2
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10/h8H,2-7H2,1H3
InChIKeyHXGLXQDKRXSLFI-UHFFFAOYSA-N
XLogP-0.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate 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 1,4-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate (CID 11008602) is ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1CN2CCN1CC2.
What is the InChIKey of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HXGLXQDKRXSLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)8-7-10-3-5-11(8)6-4-10/h8H,2-7H2,1H3.
What are the key properties of ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate?
ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 184.24 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 11008602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).