tert-butyl (1S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 815459
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: [C@@H]12N([C@H](CC(C1)N)CC2)C(=O)OC(C)(C)C
• Canonical SMILES: NC1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7,13H2,1-3H3/t9-,10-/m0/s1
• InChIKey: NZJKEPNCNBWESN-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: tert-butyl (1S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: (1R,5S)-tert-butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate

Database IDs

• CAS Number: 174486-93-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1904073
• LogD (pH = 7.4): -1.6095462
• Log P: 0.826824
• Molar Refractivity: 61.9517 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%