Mandelic acid, alpha-isopropenyl-, 2-methyl-3-quinuclidinyl ester

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Basic information

CAS: 101710-96-7
Standard SMILES: C=C(C)C(O)(C(=O)OC1C2CCN(CC2)C1C)c1ccccc1
InChIKey: XNYLQHTXBORYNP-UHFFFAOYSA-N
Molecular formula: C19H25NO3
Average molar mass: 315.4 g/mol
Monoisotopic mass: 315.18344366

Names & identifiers

Preferred name: Mandelic acid, alpha-isopropenyl-, 2-methyl-3-quinuclidinyl ester
IUPAC: (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-3-methyl-2-phenylbut-3-enoate
English name: alpha-Isopropenylmandelic acid 2-methyl-3-quinuclidinyl ester
Molecular weight: 0

Names & synonyms

101710-96-7alpha-Isopropenylmandelic acid 2-methyl-3-quinuclidinyl ester2-Methyl-3-quinuclidyl phenyl(isopropenyl)glycolateMANDELIC ACID, alpha-ISOPROPENYL-, 2-METHYL-3-QUINUCLIDINYL ESTERRefChem:351930NSC665859(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-3-methyl-2-phenylbut-3-enoate2-Methyl-1-azabicyclo[2.2.2]oct-3-yl 2-hydroxy-3-methyl-2-phenyl-3-butenoateCHEMBL1974194DTXSID00906553NSC-665859NCI60_022799

Show more names

(2-methylquinuclidin-3-yl) 2-hydroxy-3-methyl-2-phenyl-but-3-enoate2-METHYL-1-AZABICYCLO[2.2.2]OCTAN-3-YL 2-HYDROXY-3-METHYL-2-PHENYLBUT-3-ENOATE

Database identifiers

CAS: 101710-96-7
PubChem CID: 58803
DTXSID: DTXSID00906553
ChEMBL: CHEMBL1974194
Nikkaji: J147.703J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 463

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Compound notes

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