tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

• ChemBase ID: 813476
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: [C@H]12C[C@H](CN1C(=O)OC(C)(C)C)NC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CN2)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1
• InChIKey: UXAWXZDXVOYLII-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• Synonyms: (1R,4R)-TERT-BUTYL 2,5-DIAZABICYCLO[2.2.1]HEPTANE-2-CARBOXYLATE

Database IDs

• CAS Number: 134003-84-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6297731
• LogD (pH = 7.4): -1.6536345
• Log P: 0.56235516
• Molar Refractivity: 52.6807 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%