tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate

• ChemBase ID: 806028
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)CCc1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)CCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-12-11-18-15(13-19)10-9-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3
• InChIKey: ZYBNWWDFSZMFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-phenylethyl)piperazine-1-carboxylate
• Synonyms: 3-PHENETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 500129-54-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85576886
• LogD (pH = 7.4): 2.557608
• Log P: 3.0718563
• Molar Refractivity: 84.0827 cm^3
• Polarizability: 33.208344 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%