tert-butyl 6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 289293
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: O=C(N1C2CC(CC2O)C1)OC(C)(C)C
• Canonical SMILES: OC1CC2CC1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-6-7-4-8(12)9(13)5-7/h7-9,13H,4-6H2,1-3H3
• InChIKey: PABFVGKPNHVSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: tert-Butyl 6-hydroxy-2-aza-bicyclo[2.2.1]heptane-2-carboxylate

Database IDs

• CAS Number: 207405-59-2
• MDL Number: MFCD20278316
• PubChem SID: 180674824
• PubChem CID: 54178390

CALCULATED PROPERTIES

• Acid pKa: 14.562247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8169841
• LogD (pH = 7.4): 0.8169841
• Log P: 0.8169841
• Molar Refractivity: 55.6022 cm^3
• Polarizability: 22.089521 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%