tert-butyl (1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 288244
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: O=C(N1[C@@H]2C[C@H](O)C[C@H]1CC2)OC(C)(C)C
• Canonical SMILES: O[C@@H]1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-10,14H,4-7H2,1-3H3/t8-,9+,10+
• InChIKey: SEGZJJSZYOEABC-MYJAWHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl (1R,3R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: tert-Butyl 3-endo-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

Database IDs

• CAS Number: 143557-91-9
• MDL Number: MFCD09966165
• PubChem SID: 180673775
• PubChem CID: 11160507

CALCULATED PROPERTIES

• Acid pKa: 15.158869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9337058
• LogD (pH = 7.4): 0.9337058
• Log P: 0.9337058
• Molar Refractivity: 60.2942 cm^3
• Polarizability: 23.921995 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%