{3-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate

• ChemBase ID: 171769
• Molecular Formular: C30H43NO4
• Molecular Mass: 481.66672
• Monoisotopic Mass: 481.31920886
• SMILES: c1cc(cc(c1OC(=O)C(C)C)[C@@H](CCN(C(C)C)C(C)C)c1ccccc1)COC(=O)C(C)C
• Canonical SMILES: CC(C(=O)Oc1ccc(cc1[C@H](c1ccccc1)CCN(C(C)C)C(C)C)COC(=O)C(C)C)C
• InChI: InChI=1S/C30H43NO4/c1-20(2)29(32)34-19-24-14-15-28(35-30(33)21(3)4)27(18-24)26(25-12-10-9-11-13-25)16-17-31(22(5)6)23(7)8/h9-15,18,20-23,26H,16-17,19H2,1-8H3/t26-/m0/s1
• InChIKey: WXQIMMHESMEGJT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1S)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate
• IUPAC Traditional name: {3-[(1S)-3-(diisopropylamino)-1-phenylpropyl]-4-[(2-methylpropanoyl)oxy]phenyl}methyl 2-methylpropanoate
• Synonyms: 2-Methylpropanoic Acid 2-[3-[(1R)-Bis(1-methylethyl)amino]-1-phenylpropyl]-4-[(2-methyl-1-oxopropoxy)methyl]phenyl Ester; O-Isobutyryl (R)-Fesoterodine

Database IDs

• CAS Number: 1208313-13-6
• PubChem SID: 164227679
• PubChem CID: 71749542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8920872
• LogD (pH = 7.4): 4.3351026
• Log P: 7.3835425
• Molar Refractivity: 142.4377 cm^3
• Polarizability: 56.035233 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - I780700

Byproduct formed during the synthesis of (R)-Fesoterodine.