tert-butyl (3R,5S)-3,5-dibenzylpiperazine-1-carboxylate

• ChemBase ID: 806100
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1[C@@H](N[C@@H](CN1C(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H](N[C@H](C1)Cc1ccccc1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,3)27-22(26)25-16-20(14-18-10-6-4-7-11-18)24-21(17-25)15-19-12-8-5-9-13-19/h4-13,20-21,24H,14-17H2,1-3H3/t20-,21+
• InChIKey: GIECJXKEFLALNU-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,5S)-3,5-dibenzylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,5S)-3,5-dibenzylpiperazine-1-carboxylate
• Synonyms: (3S,5R)-3,5-DIBENZYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4534743
• LogD (pH = 7.4): 4.1620126
• Log P: 4.700189
• Molar Refractivity: 108.5195 cm^3
• Polarizability: 42.89951 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%