tert-butyl (2R)-2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805938
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1ccc2c(c1)OCO2)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(20)19-7-6-18-10-13(19)8-12-4-5-14-15(9-12)22-11-21-14/h4-5,9,13,18H,6-8,10-11H2,1-3H3/t13-/m1/s1
• InChIKey: AEEKRDUATGZNPY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carboxylate
• Synonyms: (R)-2-BENZO[1,3]DIOXOL-5-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.123629645
• LogD (pH = 7.4): 1.801865
• Log P: 2.2505212
• Molar Refractivity: 85.2486 cm^3
• Polarizability: 33.92151 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%