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

• ChemBase ID: 65393
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C1[C@@H]2C[C@@H](C[C@H](C1)N2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-6-8-4-5-9(7-10)13-8/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10+
• InChIKey: UUHPKKKRSZBQIG-MYJAWHEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132234-68-5
• MDL Number: MFCD09832906
• PubChem SID: 162031132
• PubChem CID: 14774663

CALCULATED PROPERTIES

• Acid pKa: 15.215714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2040112
• LogD (pH = 7.4): -2.054508
• Log P: 1.0357283
• Molar Refractivity: 61.8296 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%