tert-butyl N-{9-azabicyclo[3.3.1]nonan-3-yl}carbamate

• ChemBase ID: 281578
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C(=O)(NC1CC2NC(C1)CCC2)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2CCCC(C1)N2
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-11-7-9-5-4-6-10(8-11)14-9/h9-11,14H,4-8H2,1-3H3,(H,15,16)
• InChIKey: HWPHWBRCRWNTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196387
• PubChem SID: 180667109
• PubChem CID: 45792693

CALCULATED PROPERTIES

• Acid pKa: 15.261412
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7421594
• LogD (pH = 7.4): -1.094014
• Log P: 1.480297
• Molar Refractivity: 66.4306 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%