tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate

• ChemBase ID: 276701
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: C12C(C(CC(C1)CNC(=O)OC(C)(C)C)CNC2)O
• Canonical SMILES: OC1C2CNCC1CC(C2)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-14(2,3)19-13(18)16-6-9-4-10-7-15-8-11(5-9)12(10)17/h9-12,15,17H,4-8H2,1-3H3,(H,16,18)
• InChIKey: UTSWUEAAFXLCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate
• Synonyms: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate

Database IDs

• MDL Number: MFCD19382282
• PubChem SID: 164332611
• PubChem CID: 54594312

CALCULATED PROPERTIES

• Acid pKa: 14.58303
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8389425
• LogD (pH = 7.4): -2.109908
• Log P: 0.3781808
• Molar Refractivity: 72.9801 cm^3
• Polarizability: 29.121098 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%