methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(2H3)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride

• ChemBase ID: 177491
• Molecular Formular: C16H20Cl3NO2
• Molecular Mass: 364.6945
• Monoisotopic Mass: 363.05596193
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1cc(c(cc1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C16H19Cl2NO2.ClH/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9;/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3;1H/t10-,11+,14+,15-;/m0./s1
• InChIKey: RHWDQYHGQIZSGW-LZRDFDPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• Synonyms: (1R,2S,3S,5S)-3-(3,4-Dichlorophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; [1R-(exo,exo)]-3-(3,4-Dichlorophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; RTI 4229-111-d3; RTI-111-d3

Database IDs

• PubChem SID: 164233401
• PubChem CID: 71752055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4893546
• LogD (pH = 7.4): 2.0537093
• Log P: 3.7193255
• Molar Refractivity: 84.1197 cm^3
• Polarizability: 33.36548 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R701102

Labelled RTI-111 (R701100). RTI-111 is a tropane derivative and cocaine receptor binding ligand. It is also a drug of abuse. RTI-111 may be used in the diagnosis and treatment of drug addiction, depression, anorexia and neurodegenerative diseases. Contro

REFERENCES

• Jeffrey, P., et al.: J. Mol. Biol., 248, 344 (1995)
• Farr, C., et al.: Biochemistry, 41, 1137 (1995)
• Stefan, P., et al.: J. Med. Chem., 47, 133 (1995)