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

• ChemBase ID: 142478
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1cccnc1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)C(c1cccnc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-9-7-18(8-10-19)13(14(20)21)12-5-4-6-17-11-12/h4-6,11,13H,7-10H2,1-3H3,(H,20,21)
• InChIKey: UOZAIRMXJCRTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](pyridin-3-yl)acetic acid
• Synonyms: 2-(4-Boc-piperazino)-2-(3-pyridyl)acetic acid; 2-(4-Boc-哌嗪基)-2-(3-吡啶基)乙酸

Database IDs

• MDL Number: MFCD04115151
• PubChem SID: 162236707
• PubChem CID: 2762245

CALCULATED PROPERTIES

• Acid pKa: 0.7007611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5300796
• LogD (pH = 7.4): -1.9918146
• Log P: -1.5268645
• Molar Refractivity: 84.0242 cm^3
• Polarizability: 32.938755 Å^3
• Polar Surface Area: 82.97 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): C16H23N3O4