tert-butyl 4-[2,2-difluoro-2-(pyridin-2-yl)acetyl]piperazine-1-carboxylate

• ChemBase ID: 98437
• Molecular Formular: C16H21F2N3O3
• Molecular Mass: 341.3530464
• Monoisotopic Mass: 341.15509799
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CC1)C(=O)C(c1ncccc1)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C(c1ccccn1)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21F2N3O3/c1-15(2,3)24-14(23)21-10-8-20(9-11-21)13(22)16(17,18)12-6-4-5-7-19-12/h4-7H,8-11H2,1-3H3
• InChIKey: SFKJYUNWDYXOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2,2-difluoro-2-(pyridin-2-yl)acetyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2,2-difluoro-2-(pyridin-2-yl)acetyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[difluoro(pyridin-2-yl)acetyl]piperazine-1-carboxylate; 4-[Difluoro(pyridin-2-yl)acetyl]piperazine, N1-BOC protected

Database IDs

• PubChem SID: 162105112
• PubChem CID: 45933671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9346279
• LogD (pH = 7.4): 1.9348518
• Log P: 1.9348546
• Molar Refractivity: 82.3216 cm^3
• Polarizability: 31.64768 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant