tert-butyl 3-(iodomethyl)piperidine-1-carboxylate

• ChemBase ID: 804408
• Molecular Formular: C11H20INO2
• Molecular Mass: 325.18647
• Monoisotopic Mass: 325.05387689
• SMILES: C1CCN(CC1CI)C(=O)OC(C)(C)C
• Canonical SMILES: ICC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20INO2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8H2,1-3H3
• InChIKey: GWYLEGFCHNTQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(iodomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(iodomethyl)piperidine-1-carboxylate
• Synonyms: 3-IODOMETHYL-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 253177-03-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8808966
• LogD (pH = 7.4): 2.8808966
• Log P: 2.8808966
• Molar Refractivity: 69.4152 cm^3
• Polarizability: 27.20892 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%