ethyl 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 44613
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: c1(ccc(cc1OC)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(c(c1)OC)[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O5/c1-3-22-15(18)11-6-8-16(9-7-11)12-4-5-13(17(19)20)14(10-12)21-2/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: LEHHUNACKFOAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-methoxy-4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-methoxy-4-nitrophenyl)-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD09972253
• PubChem SID: 162049376
• PubChem CID: 25918769

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4394116
• LogD (pH = 7.4): 2.4394152
• Log P: 2.4394152
• Molar Refractivity: 82.1741 cm^3
• Polarizability: 30.689367 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%