tert-butyl 4-(iodomethyl)piperidine-1-carboxylate

• ChemBase ID: 257821
• Molecular Formular: C11H20INO2
• Molecular Mass: 325.18647
• Monoisotopic Mass: 325.05387689
• SMILES: C(=O)(N1CCC(CC1)CI)OC(C)(C)C
• Canonical SMILES: ICC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20INO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
• InChIKey: RSMNYTJCWIDZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(iodomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(iodomethyl)piperidine-1-carboxylate
• Synonyms: 1-BOC-4-IODOMETHYL-PIPERIDINE; tert-butyl 4-(iodomethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 145508-94-7
• MDL Number: MFCD08437653
• PubChem SID: 164313731
• PubChem CID: 10448961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8393397
• LogD (pH = 7.4): 2.8393397
• Log P: 2.8393397
• Molar Refractivity: 69.514 cm^3
• Polarizability: 27.208885 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.63

Product Information

• Purity: 95%; 98%