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

• ChemBase ID: 177487
• Molecular Formular: C16H21BrClNO2
• Molecular Mass: 374.70044
• Monoisotopic Mass: 373.0444186
• SMILES: Cl.[C@@H]12CC[C@@H](N1C)[C@H]([C@H](C2)c1ccc(cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C16H20BrNO2.ClH/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10;/h3-6,12-15H,7-9H2,1-2H3;1H/t12-,13+,14+,15-;/m0./s1
• InChIKey: GRVPWXKXXKPLCW-PEVLCXCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2S,3S,5S)-3-(4-bromophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (1R,2S,3S,5S)-3-(4-bromophenyl)-8-(^2H₃)methyl-8-azabicyclo[3.2.1]octane-2-carboxylate hydrochloride
• Synonyms: (1R,2S,3S,5S)-3-(4-Bromophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; [1R-(exo,exo)]-3-(4-Bromophenyl)-8-(methyl-d3)-8-azabicyclo[3.2.1]octane-2-carboxylic Acid Methyl Ester Hydrochloride; RTI 4229-51-d3 Hydrochloride; RTI-51-d3 Hydrochloride

Database IDs

• PubChem SID: 164233397
• PubChem CID: 71752050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.006746743
• LogD (pH = 7.4): 1.4860874
• Log P: 3.279989
• Molar Refractivity: 82.1329 cm^3
• Polarizability: 32.317013 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R701002

Labelled RTI-51. RTI-51 is a semi-synthetic alkaloid that is part of the phenyltropane group with psychosimulant activity. RTI-51 does not bind to anticocaine catalytic antibodies that are used as potential medication for cocaine abusers and thus can be u

REFERENCES

• Kuhar, M. et al.: Synapse, 41, 176 (2001)
• Stathis, M. et al.: Psychopharmacology, 119, 376 (2001)