tert-butyl 4-{[4-(methoxycarbonyl)phenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 92887
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)OC(C)(C)C)CCN(Cc2ccc(cc2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(22)20-11-9-19(10-12-20)13-14-5-7-15(8-6-14)16(21)23-4/h5-8H,9-13H2,1-4H3
• InChIKey: FVMXNXMOUWFRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[4-(methoxycarbonyl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[4-(methoxycarbonyl)phenyl]methyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[4-(methoxycarbonyl)benzyl]piperazine-1-carboxylate; tert-Butyl 4-[4(methoxycarbonyl)benzyl]piperazine-1-carboxylate; 4-[4-(Methoxycarbonyl)benzyl]piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 844891-11-8
• MDL Number: MFCD06658976
• PubChem SID: 162079585
• PubChem CID: 2795520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6763965
• LogD (pH = 7.4): 2.6198845
• Log P: 2.6653843
• Molar Refractivity: 92.3765 cm^3
• Polarizability: 35.868103 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72.5-75°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%