tert-butyl (2S)-2-[4-(propan-2-yl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 805389
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCNC[C@@H]1c1ccc(cc1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-13(2)14-6-8-15(9-7-14)16-12-19-10-11-20(16)17(21)22-18(3,4)5/h6-9,13,16,19H,10-12H2,1-5H3/t16-/m1/s1
• InChIKey: IIIUXNQGLQPIMI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[4-(propan-2-yl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(4-isopropylphenyl)piperazine-1-carboxylate
• Synonyms: (S)-2-(4-ISOPROPYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6108555
• LogD (pH = 7.4): 3.2344
• Log P: 3.5836356
• Molar Refractivity: 88.9175 cm^3
• Polarizability: 35.04539 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%