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

• ChemBase ID: 51556
• Molecular Formular: C17H28FN3O2Si
• Molecular Mass: 353.5070232
• Monoisotopic Mass: 353.1934819
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C17H28FN3O2Si/c1-17(2,3)24(4,5)23-12-13-8-9-21(11-13)15-7-6-14(10-19-22)16(18)20-15/h6-7,10,13,22H,8-9,11-12H2,1-5H3/b19-10+
• InChIKey: WOTVVABGCQKFMF-VXLYETTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine; (E)-N-{[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]methylidene}hydroxylamine
• Synonyms: (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime; (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime; (E)-6-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoronicotinaldehyde oxime

Database IDs

• MDL Number: MFCD15530254
• PubChem SID: 162056319
• PubChem CID: 46318071

CALCULATED PROPERTIES

• Log P: 4.1208
• Molar Refractivity: 93.9706 cm^3
• Polarizability: 36.66533 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.974936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1206326
• LogD (pH = 7.4): 4.109456

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H28FN3O2Si

DETAILS

Sigma Aldrich - ADE000095

Other Notes
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