tert-butyl 4-[5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase ID: 90773
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: n1c(ccc(c1)C(=O)OC)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)13-6-5-12(11-17-13)14(20)22-4/h5-6,11H,7-10H2,1-4H3
• InChIKey: OOYFXPCYPUANLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate; Methyl 6-[4-(tert-butoxycarbonyl)piperazin-1-yl]nicotinate; 4-[5-(Methoxycarbonyl)pyridin-2-yl]piperazine, N1-BOC protected; tert-butyl 4-[5-(methoxycarbonyl)pyridin-2-yl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19381738
• PubChem SID: 162077504
• PubChem CID: 66545101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1689694
• LogD (pH = 7.4): 2.2082896
• Log P: 2.2088165
• Molar Refractivity: 86.419 cm^3
• Polarizability: 32.790176 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: Harmful/Store under Argon

Product Information

• Purity: >95%