tert-butyl (1R,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate

• ChemBase ID: 796492
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: [C@H]12N([C@H](CC1=O)CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1C(=O)C2)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
• InChIKey: XWIJVOQGKJHEAJ-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
• IUPAC Traditional name: tert-butyl (1R,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
• Synonyms: (1R,4S)-7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 163513-98-2

CALCULATED PROPERTIES

• Acid pKa: 18.257702
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.513786
• LogD (pH = 7.4): 1.513786
• Log P: 1.513786
• Molar Refractivity: 54.421 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%