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

• ChemBase ID: 75962
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: [N+](=O)(c1c(cccc1)OC1CCN(CC1)C(=O)OC(C)(C)C)[O-]
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-8-12(9-11-17)22-14-7-5-4-6-13(14)18(20)21/h4-7,12H,8-11H2,1-3H3
• InChIKey: QQKRXIBPRNXHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690632-03-2
• MDL Number: MFCD05865133
• PubChem SID: 162040880
• PubChem CID: 2794760

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: 83.9932 cm^3
• Polarizability: 32.516262 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%