tert-butyl 3-(furan-2-yl)piperazine-1-carboxylate

• ChemBase ID: 810759
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1occc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccco1)OC(C)(C)C
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)15-7-6-14-10(9-15)11-5-4-8-17-11/h4-5,8,10,14H,6-7,9H2,1-3H3
• InChIKey: UOVFUSPKXGTOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886771-26-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8345631
• LogD (pH = 7.4): 1.3845096
• Log P: 1.3988731
• Molar Refractivity: 67.1176 cm^3
• Polarizability: 26.483541 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%