tert-butyl 3-{[(6-chloro-5-iodopyridin-3-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 44927
• Molecular Formular: C15H20ClIN2O3
• Molecular Mass: 438.68837
• Monoisotopic Mass: 438.02071819
• SMILES: c1(cnc(c(c1)I)Cl)OCC1CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1cnc(c(c1)I)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H20ClIN2O3/c1-15(2,3)22-14(20)19-5-4-10(8-19)9-21-11-6-12(17)13(16)18-7-11/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: YNHFHKOVLUOVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(6-chloro-5-iodopyridin-3-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(6-chloro-5-iodopyridin-3-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((6-chloro-5-iodopyridin-3-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((6-chloro-5-iodopyridin-3-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((6-chloro-5-iodopyridin-3-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12922765
• PubChem SID: 162049690
• PubChem CID: 46737884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3356082
• LogD (pH = 7.4): 3.3356085
• Log P: 3.3356085
• Molar Refractivity: 94.8626 cm^3
• Polarizability: 36.936375 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H20ClIN2O3

DETAILS

Sigma Aldrich - ADE000702

Other Notes
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