tert-butyl (3S)-3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate

• ChemBase ID: 805589
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-12-9-13(2)16(14(3)10-12)15-11-20(8-7-19-15)17(21)22-18(4,5)6/h9-10,15,19H,7-8,11H2,1-6H3/t15-/m1/s1
• InChIKey: OWGVZERDCWLNBJ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
• Synonyms: (S)-3-(2,4,6-TRIMETHYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0353112
• LogD (pH = 7.4): 3.5999944
• Log P: 3.8788905
• Molar Refractivity: 89.8503 cm^3
• Polarizability: 34.891422 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%