tert-butyl (3R)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805953
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C[C@H]1NCCN(C1)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(22)21-8-7-20-14(12-21)9-13-10-16(24-5)17(25-6)11-15(13)23-4/h10-11,14,20H,7-9,12H2,1-6H3/t14-/m1/s1
• InChIKey: CAADVUVDRMBVQL-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(2,4,5-TRIMETHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27640247
• LogD (pH = 7.4): 1.8578281
• Log P: 2.1542737
• Molar Refractivity: 98.8713 cm^3
• Polarizability: 39.01583 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%