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

• ChemBase ID: 308399
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)8-13-7-6-9/h9-10,13H,4-8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: IDJDDPDWYRVJPF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1251015-63-0
• MDL Number: MFCD18916999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7857534
• LogD (pH = 7.4): -0.18690836
• Log P: 1.1396775
• Molar Refractivity: 62.1907 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2