tert-butyl N-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]carbamate

• ChemBase ID: 51559
• Molecular Formular: C21H36FN3O3Si
• Molecular Mass: 425.6127432
• Monoisotopic Mass: 425.25099678
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C21H36FN3O3Si/c1-20(2,3)28-19(26)23-16-9-10-17(24-18(16)22)25-12-11-15(13-25)14-27-29(7,8)21(4,5)6/h9-10,15H,11-14H2,1-8H3,(H,23,26)
• InChIKey: RTVWDCOOJGQFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]carbamate
• Synonyms: tert-Butyl 6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-ylcarbamate; tert-Butyl 6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-ylcarbamate; t-Butyl 6-(3-((tert-butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoropyridin-3-ylcarbamate

Database IDs

• MDL Number: MFCD15530257
• PubChem SID: 162056322
• PubChem CID: 46318074

CALCULATED PROPERTIES

• Acid pKa: 11.848757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.268599
• LogD (pH = 7.4): 5.2685847
• Log P: 5.2686
• Molar Refractivity: 113.8571 cm^3
• Polarizability: 44.516365 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H36FN3O3Si

DETAILS

Sigma Aldrich - ADE000098

Other Notes
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