tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

• ChemBase ID: 814546
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: [C@@H]12N[C@H](CCN(C1)C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CC[C@H]2N[C@H](C1)CC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
• InChIKey: WFPATFQNPHQQIG-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
• Synonyms: (1R,6S)-tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

Database IDs

• CAS Number: 286947-16-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0966027
• LogD (pH = 7.4): -1.7892333
• Log P: 1.1396775
• Molar Refractivity: 62.1907 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%