tert-butyl 3-(4-nitrophenoxy)piperidine-1-carboxylate

• ChemBase ID: 77179
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: N1(CCCC(C1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-4-5-14(11-17)22-13-8-6-12(7-9-13)18(20)21/h6-9,14H,4-5,10-11H2,1-3H3
• InChIKey: XPOFZYJUWZHERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-nitrophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-nitrophenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl-3-(4-nitrophenoxy)tetrahydro-1(2H)-pyridinecarboxylate 97%

Database IDs

• CAS Number: 690632-16-7
• MDL Number: MFCD05865146
• PubChem SID: 162042053
• PubChem CID: 2794781

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1399128
• LogD (pH = 7.4): 3.1399128
• Log P: 3.1399128
• Molar Refractivity: 84.7766 cm^3
• Polarizability: 32.512787 Å^3
• Polar Surface Area: 84.59 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant