2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl 2-(methylthio)benzoate
Basic information
- CAS
874964-48-4- Standard SMILES
CSc1ccccc1C(=O)OCC(=O)N1CC2(C)CC1CC(C)(C)C2- InChIKey
FHTQPXHUOZXIHU-UHFFFAOYSA-N- Molecular formula
- C20H27NO3S
- Average molar mass
- 361.5 g/mol
- Monoisotopic mass
- 361.1711649
Names & identifiers
- Preferred name
- 2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl 2-(methylthio)benzoate
- IUPAC
- [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-methylsulfanylbenzoate
Names & synonyms
MLS002164825DTXSID201132799AKOS0339385582-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethyl 2-(methylthio)benzoate874964-48-4SMR001247196Z253030322-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl 2-(methylsulfanyl)benzoate
Database identifiers
- CAS
874964-48-4- PubChem CID
- 16275437
- DTXSID
DTXSID201132799
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 535
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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