tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate

• ChemBase ID: 75965
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-8-14(9-11-17)22-13-6-4-12(5-7-13)18(20)21/h4-7,14H,8-11H2,1-3H3
• InChIKey: UNNMTKGKCWNQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-nitrophenoxy)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate; 4-(4-Nitrophenoxy)piperidine, N-BOC protected 97%

Database IDs

• CAS Number: 138227-62-0
• MDL Number: MFCD06200882
• PubChem SID: 162040883
• PubChem CID: 2794776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.68251
• LogD (pH = 7.4): 2.68251
• Log P: 2.68251
• Molar Refractivity: 84.9974 cm^3
• Polarizability: 32.51284 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%