6,6-dimethoxy-3-azabicyclo[3.1.1]heptane

• ChemBase ID: 281946
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(C2CC1CNC2)(OC)OC
• Canonical SMILES: COC1(OC)C2CNCC1C2
• InChI: InChI=1S/C8H15NO2/c1-10-8(11-2)6-3-7(8)5-9-4-6/h6-7,9H,3-5H2,1-2H3
• InChIKey: RJFNHIDLZOEEQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethoxy-3-azabicyclo[3.1.1]heptane
• IUPAC Traditional name: 6,6-dimethoxy-3-azabicyclo[3.1.1]heptane
• Synonyms: 6,6-dimethoxy-3-azabicyclo[3.1.1]heptane

Database IDs

• MDL Number: MFCD19442692
• PubChem SID: 180667477
• PubChem CID: 47003604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7012115
• LogD (pH = 7.4): -1.6678402
• Log P: 0.482446
• Molar Refractivity: 41.4034 cm^3
• Polarizability: 16.927067 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.887

Product Information

• Purity: 95%