6,7-Dimethyl-6,7-diazabicyclo(3.2.2)non-3-alpha-yl tropate

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Basic information

CAS: 65981-50-2
Standard SMILES: CN1[C@@H]2CC[C@@H](CC(OC(=O)C(CO)c3ccccc3)C2)N1C
InChIKey: CMETZZJMYSIMKL-RYTJFDOTSA-N
Molecular formula: C18H26N2O3
Average molar mass: 318.4 g/mol
Monoisotopic mass: 318.1943427

Names & identifiers

Preferred name: 6,7-Dimethyl-6,7-diazabicyclo(3.2.2)non-3-alpha-yl tropate
IUPAC: [(1R,5S)-6,7-dimethyl-6,7-diazabicyclo[3.2.2]nonan-3-yl] 3-hydroxy-2-phenylpropanoate

Names & synonyms

6,7-Dimethyl-6,7-diazabicyclo(3.2.2)non-3-alpha-yl tropate65981-50-2Benzeneacetic acid, alpha-(hydroxymethyl)-, 6,7-dimethyl-6,7-diazabicyclo(3.2.2)non-3-yl ester, (1-alpha,3-alpha,5-alpha)-CHEMBL3349222

Database identifiers

CAS: 65981-50-2
PubChem CID: 3050239
ChEMBL: CHEMBL3349222

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 53 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 393

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Compound notes

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