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

• ChemBase ID: 180973
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)O[C@@H]1C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/t11-,12+,13+
• InChIKey: HDLNHIIKSUHARQ-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236883
• PubChem CID: 703249

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4092488
• LogD (pH = 7.4): -1.2586027
• Log P: 1.8304701
• Molar Refractivity: 78.0475 cm^3
• Polarizability: 30.9145 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds