tert-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate

• ChemBase ID: 290464
• Molecular Formular: C16H21BrN2O5
• Molecular Mass: 401.25234
• Monoisotopic Mass: 400.06338378
• SMILES: O=C(N1CCC(Oc2ccc([N+](=O)[O-])cc2Br)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Br)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H21BrN2O5/c1-16(2,3)24-15(20)18-8-6-12(7-9-18)23-14-5-4-11(19(21)22)10-13(14)17/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: XHXMEPDDTAZFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-bromo-4-nitrophenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 337520-16-8
• PubChem SID: 180675995
• PubChem CID: 18542613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4512627
• LogD (pH = 7.4): 3.4512627
• Log P: 3.4512627
• Molar Refractivity: 91.616 cm^3
• Polarizability: 35.426632 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%