tert-butyl (3R)-3-{[4-(propan-2-yl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 805807
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1ccc(cc1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)16-8-6-15(7-9-16)12-17-13-21(11-10-20-17)18(22)23-19(3,4)5/h6-9,14,17,20H,10-13H2,1-5H3/t17-/m1/s1
• InChIKey: FBGVTMNVABBKRQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-{[4-(propan-2-yl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(4-isopropylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(4-ISOPROPYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7829801
• LogD (pH = 7.4): 3.4494827
• Log P: 3.8722968
• Molar Refractivity: 93.6725 cm^3
• Polarizability: 36.89178 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%