1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid, methyl ester
Basic information
- CAS
31539-88-5- Standard SMILES
COC(=O)C1=CN2CCC1CC2- InChIKey
SDEKJEJGZPSNFT-UHFFFAOYSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Names & identifiers
- Preferred name
- 1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid, methyl ester
- IUPAC
- methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylate
- English name
- 1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid methyl ester
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
Methyl 1-azabicyclo[2.2.2]oct-2-ene-3-carboxylateDehydroquinuclidine-3-carboxylic acid31539-88-5BRN 01328951-AZABICYCLO(2.2.2)OCT-2-ENE-3-CARBOXYLIC ACID, METHYL ESTERMethyl dehydroquinuclidine-3-carboxylateDTXSID901854365-22-01-00447 (Beilstein Handbook Reference)1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid, methyl esterMethyl 1-azabicyclo(2.2.2)oct-2-ene-3-carboxylateRefChem:227601DTXCID00107927
Show more names
1-Azabicyclo[2.2.2]oct-2-ene-3-carboxylic acid methyl ester
SDEKJEJGZPSNFT-UHFFFAOYSA-NSCHEMBL7276868STL552720AKOS037502905
Database identifiers
- CAS
31539-88-5- PubChem CID
- 35834
- DTXSID
DTXSID90185436- Nikkaji
- J54.652F
Properties
Computed structural properties
- XLogP
- 0.8
- 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
- 227
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Compound notes
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