Mandelic acid, alpha-isopropyl-, 2-(3-quinuclidinylene)ethyl ester
Basic information
- CAS
93101-82-7- Standard SMILES
CC(C)C(O)(C(=O)OC/C=C1/CN2CCC1CC2)c1ccccc1- InChIKey
SIFVEGNIPNJYIA-YVLHZVERSA-N- Molecular formula
- C20H27NO3
- Average molar mass
- 329.4 g/mol
- Monoisotopic mass
- 329.19909372
Names & identifiers
- Preferred name
- Mandelic acid, alpha-isopropyl-, 2-(3-quinuclidinylene)ethyl ester
- IUPAC
- [(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)ethyl] 2-hydroxy-3-methyl-2-phenylbutanoate
Names & synonyms
MANDELIC ACID, alpha-ISOPROPYL-, 2-(3-QUINUCLIDINYLENE)ETHYL ESTER93101-82-7RefChem:1088819alpha-Isopropylmandelic acid 2-(3-quinuclidinylene)ethyl esterdelta(sup 3,beta)-Quinuclidineethyl-alpha-isopropyl-alpha-phenylglycolate
Database identifiers
- CAS
93101-82-7- PubChem CID
- 6435521
- Nikkaji
- J147.713G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 473
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…