tert-butyl 3-{[(6-iodo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 44925
• Molecular Formular: C16H23IN2O4
• Molecular Mass: 434.26929
• Monoisotopic Mass: 434.07025523
• SMILES: c1c(nc(c(c1)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)I
• Canonical SMILES: COc1ccc(nc1OCC1CCN(C1)C(=O)OC(C)(C)C)I
• InChI: InChI=1S/C16H23IN2O4/c1-16(2,3)23-15(20)19-8-7-11(9-19)10-22-14-12(21-4)5-6-13(17)18-14/h5-6,11H,7-10H2,1-4H3
• InChIKey: DWIGUBVOWDPBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(6-iodo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(6-iodo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((6-iodo-3-methoxypyridin-2-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((6-iodo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((6-iodo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12922763
• PubChem SID: 162049688
• PubChem CID: 46737882

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9807603
• LogD (pH = 7.4): 2.9807606
• Log P: 2.9807606
• Molar Refractivity: 95.4813 cm^3
• Polarizability: 37.54303 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H23IN2O4

DETAILS

Sigma Aldrich - ADE000700

Other Notes
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