tert-butyl N-[(1R,5S,8S)-3-azabicyclo[3.2.1]octan-8-yl]carbamate

• ChemBase ID: 813853
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N(C(=O)OC(C)(C)C)[C@@H]1[C@H]2CNC[C@@H]1CC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-8-4-5-9(10)7-13-6-8/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10-
• InChIKey: HHYUNZXSGVNMOY-ILWJIGKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,5S,8S)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,5S,8S)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
• Synonyms: tert-butyl (1R,5S,8s)-3-azabicyclo[3.2.1]octan-8-ylcarbamate

Database IDs

• CAS Number: 847862-26-4

CALCULATED PROPERTIES

• Acid pKa: 15.041614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2215502
• LogD (pH = 7.4): -1.6550981
• Log P: 1.0053179
• Molar Refractivity: 61.9788 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%