tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}carbamate

• ChemBase ID: 67374
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C(=O)(NC1CC2CCC(C1)N2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCC(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)
• InChIKey: UUHPKKKRSZBQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}carbamate
• Synonyms: tert-Butyl 8-aza-bicyclo[3.2.1]octan-3-ylcarbamate; tert-Butyl 8-azabicyclo[3.2.1]octan-3-ylcarbamate; tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}carbamate

Database IDs

• CAS Number: 132234-68-5; 287114-25-4
• MDL Number: MFCD18083814; MFCD11045410
• PubChem SID: 162033109
• PubChem CID: 14774662

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

Physical Property

• Hydrophobicity(logP): 1.005

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%