ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 22108
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(cc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O6S/c1-3-23-15(18)11-6-8-16(9-7-11)13-5-4-12(17(19)20)10-14(13)24(2,21)22/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: YYJQEZKEFSITKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methanesulfonyl-4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-5-nitrophenyl methyl sulphone; 4-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-(methylsulphonyl)nitrobenzene; Ethyl 1-[2-(methylsulphonyl)-4-nitrophenyl]piperidine-4-carboxylate; Ethyl 1-[2-(methylsulfonyl)-4-nitrophenyl]-piperidine-4-carboxalate

Database IDs

• CAS Number: 951625-05-1
• MDL Number: MFCD08704871
• PubChem SID: 160985415
• PubChem CID: 26598041

CALCULATED PROPERTIES

• Acid pKa: 19.648567
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4373951
• LogD (pH = 7.4): 1.4373951
• Log P: 1.4373951
• Molar Refractivity: 89.7145 cm^3
• Polarizability: 34.215096 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false