Basic information
- CAS
93101-68-9- Standard SMILES
CC(C)C(O)(C(=O)OCC1=C[NH+]2CCC1CC2)c1ccccc1.[Cl-]- InChIKey
FTTUBJQOZZKLCZ-UHFFFAOYSA-N- Molecular formula
- C19H26ClNO3
- Average molar mass
- 351.9 g/mol
- Monoisotopic mass
- 351.1601214
Names & identifiers
- Preferred name
- Mandelic acid, alpha-isopropyl-, (1-azabicyclo(2.2.2.)oct-2-en-3-yl)methyl ester, hydrochloride
- IUPAC
- 1-azoniabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-hydroxy-3-methyl-2-phenylbutanoate chloride
Names & synonyms
93101-68-9Mandelic acid, alpha-isopropyl-, (1-azabicyclo(2.2.2.)oct-2-en-3-yl)methyl ester, hydrochlorideRefChem:1088816NSC 2635542-(1-Azabicyclo(2.2.2)oct-2-ene)methyl-alpha-isopropyl-alpha-phenylglycolate hydrochloride3-(Azabicyclo(2.2.2)oct-2-ene)methyl alpha-isopropyl-alpha-phenylglycolate hydrochloride
Database identifiers
- CAS
93101-68-9- PubChem CID
- 56549
Properties
Computed structural properties
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 459
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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