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

• ChemBase ID: 805809
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccc(cc1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)16-8-6-15(7-9-16)12-17-13-20-10-11-21(17)18(22)23-19(3,4)5/h6-9,14,17,20H,10-13H2,1-5H3/t17-/m0/s1
• InChIKey: WMDFLLAUJFATGC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7349892
• LogD (pH = 7.4): 3.416291
• Log P: 3.8722968
• Molar Refractivity: 93.6725 cm^3
• Polarizability: 36.891777 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%