tert-butyl (2R)-2-(fluoromethyl)piperazine-1-carboxylate

• ChemBase ID: 800405
• Molecular Formular: C10H19FN2O2
• Molecular Mass: 218.2684632
• Monoisotopic Mass: 218.14305608
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)CF
• Canonical SMILES: FC[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-5-4-12-7-8(13)6-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: WSZMTMVUMXXGHQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(fluoromethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(fluoromethyl)piperazine-1-carboxylate
• Synonyms: (R)-tert-butyl 2-(fluoromethyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1240604-50-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2271696
• LogD (pH = 7.4): 0.42319062
• Log P: 0.81514305
• Molar Refractivity: 54.7143 cm^3
• Polarizability: 21.607637 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%