tert-butyl 3-(3,4,5-trimethoxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 810756
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O5/c1-18(2,3)25-17(21)20-8-7-19-13(11-20)12-9-14(22-4)16(24-6)15(10-12)23-5/h9-10,13,19H,7-8,11H2,1-6H3
• InChIKey: KKHSBESKMJAZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3,4,5-trimethoxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3,4,5-trimethoxyphenyl)piperazine-1-carboxylate
• Synonyms: 3-(3,4,5-TRIMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886770-31-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52939135
• LogD (pH = 7.4): 1.764026
• Log P: 1.8656126
• Molar Refractivity: 94.1163 cm^3
• Polarizability: 37.179703 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%