tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate

• ChemBase ID: 75967
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: [N+](=O)(c1c(cccc1)OC1CCCN(C1)C(=O)OC(C)(C)C)[O-]
• Canonical SMILES: O=C(N1CCCC(C1)Oc1ccccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-6-7-12(11-17)22-14-9-5-4-8-13(14)18(20)21/h4-5,8-9,12H,6-7,10-11H2,1-3H3
• InChIKey: LDTYGQILEXWEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-nitrophenoxy)piperidine-1-carboxylate; 3-(2-Nitrophenoxy)piperidine, N1-BOC protected 97%

Database IDs

• CAS Number: 690632-67-8
• MDL Number: MFCD06200884
• PubChem SID: 162040885
• PubChem CID: 2794780

CALCULATED PROPERTIES

• 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: 32.516212 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C

Safety Information

• Storage Warning: Irritant