tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate

• ChemBase ID: 44924
• Molecular Formular: C16H23BrN2O4
• Molecular Mass: 387.26882
• Monoisotopic Mass: 386.08411923
• SMILES: c1(cnc(c(c1)OC)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: COc1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O4/c1-16(2,3)23-15(20)19-6-5-11(9-19)10-22-14-13(21-4)7-12(17)8-18-14/h7-8,11H,5-6,9-10H2,1-4H3
• InChIKey: WTVFNKDDXNZPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-{[(5-bromo-3-methoxypyridin-2-yl)oxy]methyl}pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)-methyl)pyrrolidine-1-carboxylate; tert-Butyl 3-((5-bromo-3-methoxypyridin-2-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12922762
• PubChem SID: 162049687
• PubChem CID: 46737881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7879686
• LogD (pH = 7.4): 2.787981
• Log P: 2.787981
• Molar Refractivity: 90.0335 cm^3
• Polarizability: 35.120537 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): C16H23BrN2O4

DETAILS

Sigma Aldrich - ADE000699

Other Notes
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