3-[(2-Furanylcarbonyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
Basic information
- CAS
1038818-17-5- Standard SMILES
C[N+]1(C)C2CCC1CC(OC(=O)c1ccco1)C2- InChIKey
IYJCPWYAJVDLMI-UHFFFAOYSA-N- Molecular formula
- C14H20NO3+
- Average molar mass
- 250.31 g/mol
- Monoisotopic mass
- 250.1443185
Names & identifiers
- Preferred name
- 3-[(2-Furanylcarbonyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
- IUPAC
- (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) furan-2-carboxylate
Names & synonyms
MLS000766743SMR0003396393-(2-furoyloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octaneOprea1_842961CHEMBL1621072BDBM61297cid_16195126DTXSID1011594633-[(2-Furanylcarbonyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octaneAKOS0016439861038818-17-5AJ-292/21160010
Show more names
3-[(Furan-2-carbonyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) furan-2-carboxylate;bromide2-furancarboxylic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester;bromide3-(FURAN-2-CARBONYLOXY)-8,8-DIMETHYL-8-AZABICYCLO[3.2.1]OCTAN-8-IUM3-[(furan-2-carbonyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium--bromide (1/1)furan-2-carboxylic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester;bromide
Database identifiers
- CAS
1038818-17-5- PubChem CID
- 3602160
- DTXSID
DTXSID101159463- ChEMBL
CHEMBL1621072
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 39.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 1
- Complexity
- 326
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Compound notes
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