3,8-Diazabicyclo(3.2.1)octane-3-propanol, alpha,alpha-dimethyl-8-propionyl-, p-chlorobenzoate, hydrochloride

HCID 3051623

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Basic information

CAS: 67572-31-0
Standard SMILES: CCC(=O)N1C2CCC1CN(CCC(C)(C)OC(=O)c1ccc(Cl)cc1)C2.Cl
InChIKey: CASONHWOGKHRHM-UHFFFAOYSA-N
Molecular formula: C21H30Cl2N2O3
Average molar mass: 429.4 g/mol
Monoisotopic mass: 428.1633482

Names & identifiers

Preferred name: 3,8-Diazabicyclo(3.2.1)octane-3-propanol, alpha,alpha-dimethyl-8-propionyl-, p-chlorobenzoate, hydrochloride
IUPAC: [2-methyl-4-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)butan-2-yl] 4-chlorobenzoate;hydrochloride

Names & synonyms

67572-31-03,8-Diazabicyclo(3.2.1)octane-3-propanol, alpha,alpha-dimethyl-8-propionyl-, p-chlorobenzoate, hydrochlorideRefChem:272743DTXSID809869342-Methyl-4-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)butan-2-yl 4-chlorobenzoate--hydrogen chloride (1/1)

Database identifiers

CAS: 67572-31-0
PubChem CID: 3051623
DTXSID: DTXSID80986934

Properties

Computed structural properties

Topological polar surface area: 49.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 28
Formal charge: 0
Complexity: 532

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