tert-butyl (3S)-3-(4-tert-butylphenyl)piperazine-1-carboxylate

• ChemBase ID: 805392
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1ccc(cc1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-18(2,3)15-9-7-14(8-10-15)16-13-21(12-11-20-16)17(22)23-19(4,5)6/h7-10,16,20H,11-13H2,1-6H3/t16-/m1/s1
• InChIKey: YIWWHBLNPHYESE-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1660013
• LogD (pH = 7.4): 3.6625764
• Log P: 3.8836827
• Molar Refractivity: 93.3926 cm^3
• Polarizability: 36.88832 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%