Basic information
- CAS
101670-60-4- Standard SMILES
O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccns1- InChIKey
OJXBPYFSVRHGRR-UHFFFAOYSA-N- Molecular formula
- C18H20N2O3S
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.11946368
Names & identifiers
- Preferred name
- 5-Isothiazoleglycolic acid, alpha-phenyl-, 3-quinuclidinyl ester
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-(1,2-thiazol-5-yl)acetate
Names & synonyms
3-Quinuclidyl phenyl(5-isothiazinyl)glycolate5-ISOTHIAZOLEGLYCOLIC ACID, alpha-PHENYL-, 3-QUINUCLIDINYL ESTER101670-60-4Mandelic acid, alpha-(5-isothiazinyl)-, 3-quinuclidinyl esterRefChem:303602DTXSID709064691-Azabicyclo[2.2.2]octan-3-yl hydroxy(phenyl)(1,2-thiazol-5-yl)acetate
Database identifiers
- CAS
101670-60-4- PubChem CID
- 58706
- DTXSID
DTXSID70906469- Nikkaji
- J94.698B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 90.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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