tert-butyl (2S)-2-(3,5-dimethoxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 805581
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)[C@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-7-6-18-11-15(19)12-8-13(21-4)10-14(9-12)22-5/h8-10,15,18H,6-7,11H2,1-5H3/t15-/m1/s1
• InChIKey: ALMRJSSXDXOPDB-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(3,5-dimethoxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(3,5-dimethoxyphenyl)piperazine-1-carboxylate
• Synonyms: (S)-2-(3,5-DIMETHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15086925
• LogD (pH = 7.4): 1.7296841
• Log P: 2.023284
• Molar Refractivity: 87.6531 cm^3
• Polarizability: 34.642467 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%