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

• ChemBase ID: 50535
• Molecular Formular: C16H21BrN2O4
• Molecular Mass: 385.25294
• Monoisotopic Mass: 384.06846916
• SMILES: c1(cnc(c(c1)C=O)OCC1CN(CC1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=Cc1cc(Br)cnc1OCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21BrN2O4/c1-16(2,3)23-15(21)19-5-4-11(8-19)10-22-14-12(9-20)6-13(17)7-18-14/h6-7,9,11H,4-5,8,10H2,1-3H3
• InChIKey: YAJQRHYUMDOISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1203499-20-0
• MDL Number: MFCD13176634
• PubChem SID: 162055298
• PubChem CID: 46737900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.658153
• LogD (pH = 7.4): 2.6581547
• Log P: 2.6581547
• Molar Refractivity: 90.1543 cm^3
• Polarizability: 34.51694 Å^3
• Polar Surface Area: 68.73 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): C16H21BrN2O4

DETAILS

Sigma Aldrich - ADE000720

Other Notes
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