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

• ChemBase ID: 204168
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: N1([C@@H]2C[C@H](OC(=O)c3cc(c(cc3)OC)OC)C[C@H]1CC2)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2O
• InChI: InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3/t11-,12+,13+
• InChIKey: QKXIPWXFQDIWOM-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260078
• PubChem CID: 933382

CALCULATED PROPERTIES

• Acid pKa: 15.075187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06643158
• LogD (pH = 7.4): 1.3345675
• Log P: 1.4486223
• Molar Refractivity: 79.8121 cm^3
• Polarizability: 31.561821 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 isomers 7:2
• Classification: Genuine Natural Compounds