methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

C9H13NO3 — CID 538567

IUPACmethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2CCN1CC2=O
InChIInChI=1S/C9H13NO3/c1-13-9(12)7-4-6-2-3-10(7)5-8(6)11/h6-7H,2-5H2,1H3
InChIKeySFFBOCFQHYNCOX-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.18
Rot. Bonds1

About methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 538567) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID538567
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1CC2CCN1CC2=O
InChIInChI=1S/C9H13NO3/c1-13-9(12)7-4-6-2-3-10(7)5-8(6)11/h6-7H,2-5H2,1H3
InChIKeySFFBOCFQHYNCOX-UHFFFAOYSA-N
XLogP-0.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-oxo-1-azabicyclo[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 methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 538567) is methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1CC2CCN1CC2=O.
What is the InChIKey of methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SFFBOCFQHYNCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)7-4-6-2-3-10(7)5-8(6)11/h6-7H,2-5H2,1H3.
What are the key properties of methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate?
methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 538567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).