tert-butyl 3-{[(3-iodopyridin-4-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 44870
• Molecular Formular: C15H21IN2O3
• Molecular Mass: 404.24331
• Monoisotopic Mass: 404.05969054
• SMILES: c1cncc(c1OCC1CN(CC1)C(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(N1CCC(C1)COc1ccncc1I)OC(C)(C)C
• InChI: InChI=1S/C15H21IN2O3/c1-15(2,3)21-14(19)18-7-5-11(9-18)10-20-13-4-6-17-8-12(13)16/h4,6,8,11H,5,7,9-10H2,1-3H3
• InChIKey: RCLXQIDPNQSCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(3-iodopyridin-4-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(3-iodopyridin-4-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((3-iodopyridin-4-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((3-iodopyridin-4-yloxy)methyl)-pyrrolidine-1-carboxylate; tert-Butyl 3-((3-iodopyridin-4-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12922728
• PubChem SID: 162049633
• PubChem CID: 46737853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4148848
• LogD (pH = 7.4): 2.5099888
• Log P: 2.5113866
• Molar Refractivity: 88.9965 cm^3
• Polarizability: 34.906086 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 - ADE000659

Other Notes
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