tert-butyl 3-(2,4-dimethoxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 805559
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-8-18-14(11-19)13-7-6-12(21-4)10-15(13)22-5/h6-7,10,14,18H,8-9,11H2,1-5H3
• InChIKey: XBCUCMWOYOSJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2,4-dimethoxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2,4-dimethoxyphenyl)piperazine-1-carboxylate
• Synonyms: 3-(2,4-DIMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9729883
• LogD (pH = 7.4): 1.9703937
• Log P: 2.023284
• Molar Refractivity: 87.6531 cm^3
• Polarizability: 34.64276 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%