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

• ChemBase ID: 192813
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N1([C@@H]2C[C@H](OC(=O)c3cc(c(cc3)OC)OC)C[C@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27NO4/c1-4-9-20-14-6-7-15(20)12-16(11-14)24-19(21)13-5-8-17(22-2)18(10-13)23-3/h5,8,10,14-16H,4,6-7,9,11-12H2,1-3H3/t14-,15+,16+
• InChIKey: IPNSZFJWQTVXFT-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248723
• PubChem CID: 906330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35999772
• LogD (pH = 7.4): 0.6071187
• Log P: 3.0928483
• Molar Refractivity: 92.6148 cm^3
• Polarizability: 36.42965 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds