1-tert-butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate

• ChemBase ID: 80409
• Molecular Formular: C14H24INO4
• Molecular Mass: 397.24913
• Monoisotopic Mass: 397.07500625
• SMILES: N1(CCC(CC1)(C(=O)OCC)CI)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1(CI)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24INO4/c1-5-19-11(17)14(10-15)6-8-16(9-7-14)12(18)20-13(2,3)4/h5-10H2,1-4H3
• InChIKey: FKZDQBQVWKAEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate
• Synonyms: 1-tert-Butyl 4-ethyl 4-(iodomethyl)piperidine-1,4-dicarboxylate; Ethyl 4-(iodomethyl)piperidine-4-carboxylate, N-BOC protected

Database IDs

• CAS Number: 213013-98-0
• MDL Number: MFCD09952119
• PubChem SID: 162067529
• PubChem CID: 11418068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9117353
• LogD (pH = 7.4): 2.9117353
• Log P: 2.9117353
• Molar Refractivity: 85.147 cm^3
• Polarizability: 33.577644 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant