(1R,5S)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

• ChemBase ID: 189697
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: N1([C@@H]2CC(OC(=O)c3cc(c(cc3)OC)OC)C[C@H]1CC2)C=O
• Canonical SMILES: O=CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H21NO5/c1-21-15-6-3-11(7-16(15)22-2)17(20)23-14-8-12-4-5-13(9-14)18(12)10-19/h3,6-7,10,12-14H,4-5,8-9H2,1-2H3/t12-,13+,14?
• InChIKey: KKWQKDSIGOIGIK-PBWFPOADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (1R,5S)-8-formyl-8-azabicyclo[3.2.1]octan-3-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164245607
• PubChem CID: 904900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3917108
• LogD (pH = 7.4): 1.3917136
• Log P: 1.3917136
• Molar Refractivity: 83.1229 cm^3
• Polarizability: 32.476433 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds