tert-butyl 3-iodopiperidine-1-carboxylate

• ChemBase ID: 68222
• Molecular Formular: C10H18INO2
• Molecular Mass: 311.15989
• Monoisotopic Mass: 311.03822682
• SMILES: N1(CC(CCC1)I)C(=O)OC(C)(C)C
• Canonical SMILES: IC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h8H,4-7H2,1-3H3
• InChIKey: JXEZFSNOYBRXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodopiperidine-1-carboxylate
• Synonyms: N-Boc-3-Iodopiperidine

Database IDs

• CAS Number: 850761-36-3
• MDL Number: MFCD08059309
• PubChem SID: 162033954
• PubChem CID: 21580769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6544104
• LogD (pH = 7.4): 2.6544104
• Log P: 2.6544104
• Molar Refractivity: 64.6014 cm^3
• Polarizability: 25.407356 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%