tert-butyl 3-iodo-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 813825
• Molecular Formular: C9H14INO2
• Molecular Mass: 295.11743
• Monoisotopic Mass: 295.00692669
• SMILES: N1(CC(=CC1)I)C(=O)OC(C)(C)C
• Canonical SMILES: IC1=CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H14INO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4H,5-6H2,1-3H3
• InChIKey: FKZQBXGDGYGPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodo-2,5-dihydropyrrole-1-carboxylate
• Synonyms: tert-butyl 3-iodo-2,5-dihydro-1H-pyrrole-1-carboxylate

Database IDs

• CAS Number: 1060813-20-8

CALCULATED PROPERTIES

• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0076683
• LogD (pH = 7.4): 2.0076683
• Log P: 2.0076683
• Molar Refractivity: 61.312 cm^3
• Polarizability: 23.374891 Å^3

PROPERTIES

Product Information

• Purity: 98%