tert-butyl 2-(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate

• ChemBase ID: 163241
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: c1c(ccc(c1)[C@@H](N1CCN(CC1)CCOCC(=O)OC(C)(C)C)c1ccccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[C@H](c1ccccc1)N1CCN(CC1)CCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33ClN2O3/c1-25(2,3)31-23(29)19-30-18-17-27-13-15-28(16-14-27)24(20-7-5-4-6-8-20)21-9-11-22(26)12-10-21/h4-12,24H,13-19H2,1-3H3/t24-/m0/s1
• InChIKey: CRBIKYGPQWQMAG-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• IUPAC Traditional name: tert-butyl 2-(2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
• Synonyms: (S)-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetic Acid 1,1-Dimethylethyl Ester; tert-Butyl (S)-Cetirizine

Database IDs

• PubChem SID: 162257376
• PubChem CID: 29975256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5894358
• LogD (pH = 7.4): 4.2978735
• Log P: 4.7809086
• Molar Refractivity: 125.4412 cm^3
• Polarizability: 49.49764 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Toluene
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B690490

Protected (S)-Cetirizine.