(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

• ChemBase ID: 290166
• Molecular Formular: C9H17NO3S
• Molecular Mass: 219.30118
• Monoisotopic Mass: 219.09291441
• SMILES: CN1[C@H]2C[C@H](OS(=O)(=O)C)C[C@@H]1CC2
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OS(=O)(=O)C
• InChI: InChI=1S/C9H17NO3S/c1-10-7-3-4-8(10)6-9(5-7)13-14(2,11)12/h7-9H,3-6H2,1-2H3/t7-,8+,9-
• InChIKey: JDDPSVBBPCQWAL-AYMMMOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
• IUPAC Traditional name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate
• Synonyms: endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl methanesulfonate

Database IDs

• CAS Number: 35130-97-3
• PubChem SID: 180675697
• PubChem CID: 16125705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9250562
• LogD (pH = 7.4): -1.1780633
• Log P: -0.030275112
• Molar Refractivity: 53.3463 cm^3
• Polarizability: 22.28681 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%