tert-butyl (1R,6R)-3,10-diazabicyclo[4.3.1]decane-3-carboxylate

• ChemBase ID: 814550
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: [C@H]12N[C@@H](CCN(C1)C(=O)OC(C)(C)C)CCC2
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@@H](C1)CCC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(9-15)14-10/h10-11,14H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: JZYLWFDGGQTJND-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,6R)-3,10-diazabicyclo[4.3.1]decane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1R,6R)-3,10-diazabicyclo[4.3.1]decane-3-carboxylate
• Synonyms: (1S,6R)-tert-butyl 3,10-diazabicyclo[4.3.1]decane-3-carboxylate

Database IDs

• CAS Number: 897396-23-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6104288
• LogD (pH = 7.4): -0.65335697
• Log P: 1.5842463
• Molar Refractivity: 66.7917 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%