Phenol, 3-(6-(2-phenylethyl)-6-azabicyclo(3.2.1)oct-1-yl)-, (+-)-, ethanedioate

HCID 3045757

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Basic information

CAS: 61098-68-8
Standard SMILES: O=C(O)C(=O)O.Oc1cccc(C23CCCC(C2)N(CCc2ccccc2)C3)c1
InChIKey: OUIWEYGGWFHDOG-UHFFFAOYSA-N
Molecular formula: C23H27NO5
Average molar mass: 397.5 g/mol
Monoisotopic mass: 397.18892296

Names & identifiers

Preferred name: Phenol, 3-(6-(2-phenylethyl)-6-azabicyclo(3.2.1)oct-1-yl)-, (+-)-, ethanedioate
IUPAC: oxalic acid;3-[6-(2-phenylethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol

Names & synonyms

(+-)-3-(6-(2-Phenylethyl)-6-azabicyclo(3.2.1)oct-1-yl)phenol61098-68-8Phenol, 3-(6-(2-phenylethyl)-6-azabicyclo(3.2.1)oct-1-yl)-, (+-)-, ethanedioateRefChem:369146CHEMBL3251452DTXSID90976609Oxalic acid--3-[6-(2-phenylethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol (1/1)

Database identifiers

CAS: 61098-68-8
PubChem CID: 3045757
DTXSID: DTXSID90976609
ChEMBL: CHEMBL3251452

Properties

Computed structural properties

Topological polar surface area: 98.1 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 463

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