2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 142581
• Molecular Formular: C17H23FN2O4
• Molecular Mass: 338.3739232
• Monoisotopic Mass: 338.16418545
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1cccc(c1)F)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)20-9-7-19(8-10-20)14(15(21)22)12-5-4-6-13(18)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,21,22)
• InChIKey: PPGHGFHJSQSOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](3-fluorophenyl)acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-(3-fluorophenyl)acetic acid; 2-(4-Boc-哌嗪)-2-(3-氟苯基)乙酸

Database IDs

• MDL Number: MFCD06659334
• PubChem SID: 162236808
• PubChem CID: 2762219

CALCULATED PROPERTIES

• Acid pKa: 1.0371404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10568466
• LogD (pH = 7.4): -0.63407433
• Log P: -0.086911105
• Molar Refractivity: 86.3975 cm^3
• Polarizability: 33.532566 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• 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: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C17H23FN2O4