tert-butyl (2R)-2-(pyridin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 805647
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1cnccc1
• Canonical SMILES: O=C(N1CCNC[C@H]1c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-8-7-16-10-12(17)11-5-4-6-15-9-11/h4-6,9,12,16H,7-8,10H2,1-3H3/t12-/m0/s1
• InChIKey: KDONIWOICGSFTP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(pyridin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(pyridin-3-yl)piperazine-1-carboxylate
• Synonyms: (R)-2-PYRIDIN-3-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66881615
• LogD (pH = 7.4): 0.86840445
• Log P: 1.120954
• Molar Refractivity: 72.5698 cm^3
• Polarizability: 28.699697 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%