2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 142548
• Molecular Formular: C18H23F3N2O4
• Molecular Mass: 388.3814296
• Monoisotopic Mass: 388.16099189
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(F)(F)F)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)
• InChIKey: NQRDPCITYZSTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl][4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-[4-(trifluoromethyl)phenyl]acetic acid; 2-(4-Boc-哌嗪基)-2-[4-(三氟甲基)苯基]乙酸

Database IDs

• MDL Number: MFCD01862499
• PubChem SID: 162236776
• PubChem CID: 2762235

CALCULATED PROPERTIES

• Acid pKa: 1.2424352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58932304
• LogD (pH = 7.4): 0.26665607
• Log P: 0.5958283
• Molar Refractivity: 92.1548 cm^3
• Polarizability: 35.002678 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C18H23F3N2O4