tert-butyl 4-[3-(methoxycarbonyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 810546
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1cc(ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-10-8-18(9-11-19)14-7-5-6-13(12-14)15(20)22-4/h5-7,12H,8-11H2,1-4H3
• InChIKey: PYTIXXARJFXCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• Synonyms: 4-[3-(METHOXYCARBONYL)PHENYL]-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 179003-10-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8319263
• LogD (pH = 7.4): 2.83203
• Log P: 2.8320312
• Molar Refractivity: 88.2624 cm^3
• Polarizability: 33.656883 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%