1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethan-1-one

• ChemBase ID: 51633
• Molecular Formular: C18H29FN2O2Si
• Molecular Mass: 352.5189632
• Monoisotopic Mass: 352.19823293
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C18H29FN2O2Si/c1-13(22)15-7-8-16(20-17(15)19)21-10-9-14(11-21)12-23-24(5,6)18(2,3)4/h7-8,14H,9-12H2,1-6H3
• InChIKey: NVDAGQQCTAXALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]ethanone
• Synonyms: 1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone; 1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone; 1-(6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoropyridin-3-yl)ethanone

Database IDs

• CAS Number: 1228666-50-9
• MDL Number: MFCD15530304
• PubChem SID: 162056396
• PubChem CID: 46318167

CALCULATED PROPERTIES

• Acid pKa: 15.283351
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7924998
• LogD (pH = 7.4): 3.7925
• Log P: 3.7925
• Molar Refractivity: 93.9677 cm^3
• Polarizability: 37.13776 Å^3
• Polar Surface Area: 42.43 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): C18H29FN2O2Si

DETAILS

Sigma Aldrich - ADE000822

Other Notes
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