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

• ChemBase ID: 44889
• Molecular Formular: C15H21IN2O3
• Molecular Mass: 404.24331
• Monoisotopic Mass: 404.05969054
• SMILES: c1cnc(c(c1)I)OCC1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1ncccc1I)OC(C)(C)C
• InChI: InChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-8-6-11(9-18)10-20-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3
• InChIKey: DPPJZODPZSNYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922746
• PubChem SID: 162049652
• PubChem CID: 46737869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1058128
• LogD (pH = 7.4): 3.1058438
• Log P: 3.1058443
• Molar Refractivity: 89.31 cm^3
• Polarizability: 34.91218 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): C15H21IN2O3

DETAILS

Sigma Aldrich - ADE000681

Other Notes
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