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

• ChemBase ID: 54961
• Molecular Formular: C9H16INO2
• Molecular Mass: 297.13331
• Monoisotopic Mass: 297.02257676
• SMILES: N1(CC(C1)CI)C(=O)OC(C)(C)C
• Canonical SMILES: ICC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16INO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
• InChIKey: CJVGFEARJOREHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(iodomethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(iodomethyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(iodomethyl)azetidine-1-carboxylate; 1-Boc-3-(iodomethyl)azetidine

Database IDs

• CAS Number: 253176-94-2
• MDL Number: MFCD09951816
• PubChem SID: 162059724
• PubChem CID: 53249943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2528384
• LogD (pH = 7.4): 2.2528384
• Log P: 2.2528384
• Molar Refractivity: 59.8524 cm^3
• Polarizability: 23.60355 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%