5H-Benzocycloheptene-5-acetic acid, 6,7,8,9-tetrahydro-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester

HCID 218329

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Basic information

CAS: 40494-42-6
Standard SMILES: CN1C2CCC1CC(OC(=O)CC1CCCCc3ccccc31)C2
InChIKey: IPQGPDINAMNKGL-UHFFFAOYSA-N
Molecular formula: C21H29NO2
Average molar mass: 327.5 g/mol
Monoisotopic mass: 327.21982917

Names & identifiers

Preferred name: 5H-Benzocycloheptene-5-acetic acid, 6,7,8,9-tetrahydro-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester
IUPAC: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)acetate

Names & synonyms

40494-42-6BRN 14977335H-Benzocycloheptene-5-acetic acid, 6,7,8,9-tetrahydro-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl esterDTXSID009608778-Methyl-8-azabicyclo[3.2.1]octan-3-yl (6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)acetate

Database identifiers

CAS: 40494-42-6
PubChem CID: 218329
DTXSID: DTXSID00960877

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 24
Formal charge: 0
Complexity: 437

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