tert-butyl (2S)-2-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805925
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C[C@H]1CNCCN1C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-9-8-19-12-14(20)10-13-11-15(22-4)6-7-16(13)23-5/h6-7,11,14,19H,8-10,12H2,1-5H3/t14-/m0/s1
• InChIKey: ALWJUTCGTCDQMK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(2,5-DIMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23895524
• LogD (pH = 7.4): 1.9000343
• Log P: 2.3119452
• Molar Refractivity: 92.4081 cm^3
• Polarizability: 36.482327 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%