Basic information
- CAS
38206-86-9- Standard SMILES
COC(=O)C1CN2CCC1CC2- InChIKey
RSOWDTALVBLZPE-UHFFFAOYSA-N- Molecular formula
- C9H15NO2
- Average molar mass
- 169.22 g/mol
- Monoisotopic mass
- 169.11027872
Names & identifiers
- Preferred name
- Methyl quinuclidine-3-carboxylate
- IUPAC
- methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
- English name
- 1-Azabicyclo[2.2.2]octane-3-carboxylic acid methyl ester
- Molecular formula
- C9H15NO2
- Molecular weight
- 169.22
Names & synonyms
METHYL QUINUCLIDINE-3-CARBOXYLATEmethyl 1-azabicyclo[2.2.2]octane-3-carboxylate38206-86-9CHEMBL14648quinuclidine-3-carboxylic acid methyl estermethylquinuclidine-3-carboxylateSCHEMBL6965129SCHEMBL8872536methyl 3-quinuclidine carboxylatequinuclidine, 3-methoxycarbonyl-DTXSID60371728RSOWDTALVBLZPE-UHFFFAOYSA-N
Show more names
1-Azabicyclo[2.2.2]octane-3-carboxylic acid methyl ester
BDBM50212556AKOS0062288663-carbomethoxy-1-azabicyclo[2.2.2]octane(+/-) Methyl 1-azabicyclo[2.2.2]octane-3-carboxylate
Database identifiers
- CAS
38206-86-9- PubChem CID
- 2736953
- DTXSID
DTXSID60371728- ChEMBL
CHEMBL14648- Nikkaji
- J424.771J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Boiling point
- 221.5 · 221.5±23.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 9.29 · 9.29±0.33(Predicted)
Related reactions
12 records
Compound notes
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