tert-butyl (3R)-3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805947
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C[C@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(22)21-10-9-20-14(12-21)11-13-7-8-15(23-4)17(25-6)16(13)24-5/h7-8,14,20H,9-12H2,1-6H3/t14-/m1/s1
• InChIKey: KMYRLCRUYYXFBJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2633945
• LogD (pH = 7.4): 1.850962
• Log P: 2.1542737
• Molar Refractivity: 98.8713 cm^3
• Polarizability: 39.018192 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%