tert-butyl (2R)-2-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805944
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-13-9-14(2)17(15(3)10-13)11-16-12-20-7-8-21(16)18(22)23-19(4,5)6/h9-10,16,20H,7-8,11-12H2,1-6H3/t16-/m1/s1
• InChIKey: VSIVPIDDIQAALT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-2-(2,4,6-TRIMETHYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0135918
• LogD (pH = 7.4): 3.6996267
• Log P: 4.167552
• Molar Refractivity: 94.6053 cm^3
• Polarizability: 36.737103 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%