ethyl 1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine-4-carboxylate

• ChemBase ID: 42199
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C16H20N2O6/c1-3-24-15(19)11-6-8-17(9-7-11)14-5-4-12(18(21)22)10-13(14)16(20)23-2/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: LUNCIOMUZAIZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-[2-(methoxycarbonyl)-4-nitrophenyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD05021845
• PubChem SID: 162046962
• PubChem CID: 2764310

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6005635
• LogD (pH = 7.4): 2.6005635
• Log P: 2.6005635
• Molar Refractivity: 87.7362 cm^3
• Polarizability: 32.633934 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%