tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 162539
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(CCN(CC1)C(=O)C1Oc2c(OC1)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)16(21)15-12-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-12H2,1-3H3
• InChIKey: VGZNAIDAUTTZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
• Synonyms: N-Boc-N’-(1,4-benzodioxan-2-ylcarbonyl)piperazine; 4-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; 4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine

Database IDs

• CAS Number: 1076199-22-8
• PubChem SID: 162256674
• PubChem CID: 45038393

CALCULATED PROPERTIES

• Acid pKa: 12.670138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5639921
• LogD (pH = 7.4): 1.5639899
• Log P: 1.5639921
• Molar Refractivity: 90.2114 cm^3
• Polarizability: 35.489933 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid