Mandelic acid, alpha-(phenylethynyl)-, 3-quinuclidinyl ester

HCID 56512CAS 92957-17-0
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(OC1CN2CCC1CC2)C(O)(C#Cc1ccccc1)c1ccccc1
InChIKey
IHKNDYGDKUBCFR-UHFFFAOYSA-N
Molecular formula
C23H23NO3
Average molar mass
361.4 g/mol
Monoisotopic mass
361.1677936

Names & identifiers

Preferred name
Mandelic acid, alpha-(phenylethynyl)-, 3-quinuclidinyl ester
IUPAC
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,4-diphenylbut-3-ynoate

Names & synonyms

alpha-(Phenylethynyl)mandelic acid 3-quinuclidinyl ester3-Quinuclidyl phenyl(phenylethynyl)glycolate92957-17-0MANDELIC ACID, alpha-(PHENYLETHYNYL)-, 3-QUINUCLIDINYL ESTERRefChem:351915NSC665687CHEMBL1994882SCHEMBL11106505DTXSID00918818IHKNDYGDKUBCFR-UHFFFAOYSA-N1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,4-diphenylbut-3-ynoateNSC-665687
Show more names
NCI60_0226743-Quinuclidyl alpha-Phenyl-alpha-phenylethynylglycolatequinuclidin-3-yl 2-hydroxy-2,4-diphenyl-but-3-ynoate1-Azabicyclo[2.2.2]oct-3-yl 2-hydroxy-2,4-diphenyl-3-butynoate

Database identifiers

CAS
92957-17-0
PubChem CID
56512
DTXSID
DTXSID00918818
ChEMBL
CHEMBL1994882

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
49.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
6
Heavy atoms
27

Related reactions

2 records
New reaction record

Linked notes

Loading…