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

• ChemBase ID: 187085
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(c1cc(c(cc1)O)OC)O[C@H]1C[C@H]2N[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C15H19NO4/c1-19-14-6-9(2-5-13(14)17)15(18)20-12-7-10-3-4-11(8-12)16-10/h2,5-6,10-12,16-17H,3-4,7-8H2,1H3/t10-,11+,12+
• InChIKey: GWWGRYGNRKFSSX-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242995
• PubChem CID: 672920

CALCULATED PROPERTIES

• Acid pKa: 8.986746
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5345174
• LogD (pH = 7.4): -0.8415286
• Log P: 0.5932516
• Molar Refractivity: 73.5652 cm^3
• Polarizability: 29.007914 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds