tert-butyl 4-[4-formyl-2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 112955
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c1(c(N2CCN(C(=O)OC(C)(C)C)CC2)ccc(c1)C=O)C(=O)OC
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)OC)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-9-7-19(8-10-20)15-6-5-13(12-21)11-14(15)16(22)24-4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: RXLIPCMCBCGBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[4-formyl-2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[4-formyl-2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-formyl-2-(methoxycarbonyl)phenyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19381754
• PubChem SID: 162098278
• PubChem CID: 66545154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5445337
• LogD (pH = 7.4): 2.5445337
• Log P: 2.5445337
• Molar Refractivity: 94.8464 cm^3
• Polarizability: 35.58055 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%