(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1-phenylcyclopentane-1-carboxylate hydrochloride

• ChemBase ID: 191566
• Molecular Formular: C20H28ClNO2
• Molecular Mass: 349.89482
• Monoisotopic Mass: 349.18085682
• SMILES: N1([C@H]2C[C@@H](OC(=O)C3(c4ccccc4)CCCC3)C[C@@H]1CC2)C.Cl
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C1(CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C20H27NO2.ClH/c1-21-16-9-10-17(21)14-18(13-16)23-19(22)20(11-5-6-12-20)15-7-3-2-4-8-15;/h2-4,7-8,16-18H,5-6,9-14H2,1H3;1H/t16-,17+,18+
• InChIKey: FQINUCVBBCMXRS-KJEGMACNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1-phenylcyclopentane-1-carboxylate hydrochloride
• IUPAC Traditional name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1-phenylcyclopentane-1-carboxylate hydrochloride

Database IDs

• PubChem SID: 164247476
• PubChem CID: 52993720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48209533
• LogD (pH = 7.4): 1.8564528
• Log P: 3.833438
• Molar Refractivity: 90.9425 cm^3
• Polarizability: 36.219307 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds