ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate

C10H17NO2 — CID 573424

IUPACethyl 1-azabicyclo[2.2.2]octane-4-carboxylate
SMILESCCOC(=O)C12CCN(CC1)CC2
InChIInChI=1S/C10H17NO2/c1-2-13-9(12)10-3-6-11(7-4-10)8-5-10/h2-8H2,1H3
InChIKeyMMXIVBVOFFBDEB-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.04
Rot. Bonds2

About ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate

ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate (PubChem CID 573424) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-azabicyclo[2.2.2]octane-4-carboxylate
PubChem CID573424
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 1-azabicyclo[2.2.2]octane-4-carboxylate
SMILESCCOC(=O)C12CCN(CC1)CC2
InChIInChI=1S/C10H17NO2/c1-2-13-9(12)10-3-6-11(7-4-10)8-5-10/h2-8H2,1H3
InChIKeyMMXIVBVOFFBDEB-UHFFFAOYSA-N
XLogP1.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate?
The IUPAC name of ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate (CID 573424) is ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate.
What is the SMILES notation for ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate?
The canonical SMILES for ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate is CCOC(=O)C12CCN(CC1)CC2.
What is the InChIKey of ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate?
The InChIKey is MMXIVBVOFFBDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-9(12)10-3-6-11(7-4-10)8-5-10/h2-8H2,1H3.
What are the key properties of ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate?
ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-azabicyclo[2.2.2]octane-4-carboxylate is sourced from PubChem (CID 573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).