tert-butyl (3S)-3-benzylpiperazine-1-carboxylate

• ChemBase ID: 799816
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-14(12-18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1
• InChIKey: YFIAVMMGSRDLLG-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-benzylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-benzylpiperazine-1-carboxylate
• Synonyms: (S)-tert-butyl 3-benzylpiperazine-1-carboxylate

Database IDs

• CAS Number: 475272-55-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55289006
• LogD (pH = 7.4): 2.2144444
• Log P: 2.6272876
• Molar Refractivity: 79.4817 cm^3
• Polarizability: 31.441456 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%