tert-butyl 2-[(2,3-dimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805912
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1c(c(ccc1)OC)OC
• Canonical SMILES: COc1c(cccc1OC)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-10-9-19-12-14(20)11-13-7-6-8-15(22-4)16(13)23-5/h6-8,14,19H,9-12H2,1-5H3
• InChIKey: JKKGBHOKMMATDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23563655
• LogD (pH = 7.4): 1.8978338
• Log P: 2.3119452
• Molar Refractivity: 92.4081 cm^3
• Polarizability: 36.484745 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%