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

• ChemBase ID: 41697
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1cc(ccc1[N+](=O)[O-])N1CCC(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H18N2O4/c1-2-20-14(17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19/h3-6,11H,2,7-10H2,1H3
• InChIKey: DYEIOUCEYOYBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 216985-30-7
• MDL Number: MFCD00205918
• PubChem SID: 162046460
• PubChem CID: 2796870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5970638
• LogD (pH = 7.4): 2.5970862
• Log P: 2.5970864
• Molar Refractivity: 75.7109 cm^3
• Polarizability: 28.139965 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%