3-ethoxy-4-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)benzaldehyde

• ChemBase ID: 231754
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)COc1c(cc(C=O)cc1)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C21H29NO4/c1-5-25-18-8-15(11-23)6-7-17(18)26-12-19(24)22-14-21(4)10-16(22)9-20(2,3)13-21/h6-8,11,16H,5,9-10,12-14H2,1-4H3
• InChIKey: VMBCQDUHSOHVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-(2-oxo-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethoxy)benzaldehyde
• Synonyms: 3-Ethoxy-4-[2-oxo-2-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD08273530
• PubChem SID: 164287664
• PubChem CID: 3871029

CALCULATED PROPERTIES

• Acid pKa: 16.545677
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0568154
• LogD (pH = 7.4): 3.0568154
• Log P: 3.0568154
• Molar Refractivity: 100.5922 cm^3
• Polarizability: 39.112648 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.955

Product Information

• Purity: 95%