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

• ChemBase ID: 805910
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1c(c(ccc1)OC)OC
• Canonical SMILES: COc1c(cccc1OC)C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)24-17(21)20-10-9-19-14(12-20)11-13-7-6-8-15(22-4)16(13)23-5/h6-8,14,19H,9-12H2,1-5H3/t14-/m0/s1
• InChIKey: GILMTOQMFTXQBY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4202495
• LogD (pH = 7.4): 2.0081985
• Log P: 2.3119452
• Molar Refractivity: 92.4081 cm^3
• Polarizability: 36.48475 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%