tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-1-yl}methyl)carbamate

• ChemBase ID: 282504
• Molecular Formular: C14H26N2O3
• Molecular Mass: 270.36784
• Monoisotopic Mass: 270.1943427
• SMILES: C12(C(C(CNC1)CCC2)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC12CCCC(C2O)CNC1
• InChI: InChI=1S/C14H26N2O3/c1-13(2,3)19-12(18)16-9-14-6-4-5-10(11(14)17)7-15-8-14/h10-11,15,17H,4-9H2,1-3H3,(H,16,18)
• InChIKey: RYJJSLPOFQBCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-1-yl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-1-yl}methyl)carbamate
• Synonyms: tert-butyl (9-hydroxy-3-azabicyclo[3.3.1]non-1-yl)methylcarbamate

Database IDs

• MDL Number: MFCD18089622
• PubChem SID: 180668035
• PubChem CID: 50986495

CALCULATED PROPERTIES

• Acid pKa: 14.3327875
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.529992
• LogD (pH = 7.4): -1.5490003
• Log P: 0.661467
• Molar Refractivity: 72.6974 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): 2.339

Product Information

• Purity: 95%