2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl 2-methylpropanoate

• ChemBase ID: 165923
• Molecular Formular: C26H37NO2
• Molecular Mass: 395.57748
• Monoisotopic Mass: 395.28242943
• SMILES: c1cc(cc(c1OC(=O)C(C)C)[C@@H](CCN(C(C)C)C(C)C)c1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)[C@H](c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C26H37NO2/c1-18(2)26(28)29-25-14-13-21(7)17-24(25)23(22-11-9-8-10-12-22)15-16-27(19(3)4)20(5)6/h8-14,17-20,23H,15-16H2,1-7H3/t23-/m0/s1
• InChIKey: LOMIYJWXUUAURU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenyl 2-methylpropanoate
• IUPAC Traditional name: 2-[(1S)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenyl 2-methylpropanoate
• Synonyms: 2-Methylpropanoic Acid 2-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-methylphenyl Ester; Deoxy Fesoterodine

Database IDs

• CAS Number: 895137-81-2
• PubChem SID: 162260056
• PubChem CID: 71315455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4879353
• LogD (pH = 7.4): 3.923276
• Log P: 6.9796658
• Molar Refractivity: 122.3101 cm^3
• Polarizability: 47.872437 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D232940

An impurity of Fesoterodine (F321300). A degradation product of Fesoterodine formed under stress conditions in tablet dosage forms.

REFERENCES

• Miyabe, K., et al.: J. Sep. Sci., 27, 853 (2004)
• Kapoor, N., et al.: Anal. Chim. Acta, 570, 41 (2004)
• Hefnawy, M., et al.: J. Pharm. Biomed. Anal., 50, 527 (2004)