tert-butyl 2-[(furan-2-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 806014
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1occc1
• Canonical SMILES: O=C(N1CCNCC1Cc1ccco1)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-7-6-15-10-11(16)9-12-5-4-8-18-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3
• InChIKey: RTSRRILZGDBARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(furan-2-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(furan-2-ylmethyl)piperazine-1-carboxylate
• Synonyms: 2-FURAN-2-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5367581
• LogD (pH = 7.4): 1.0959659
• Log P: 1.4588327
• Molar Refractivity: 71.983 cm^3
• Polarizability: 28.3209 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%