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

• ChemBase ID: 51553
• Molecular Formular: C20H31FN2O3Si
• Molecular Mass: 394.5556432
• Monoisotopic Mass: 394.20879761
• SMILES: c1(c(nc(cc1)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)F)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H31FN2O3Si/c1-20(2,3)27(5,6)26-14-15-11-12-23(13-15)17-9-7-16(19(21)22-17)8-10-18(24)25-4/h7-10,15H,11-14H2,1-6H3/b10-8+
• InChIKey: GGMHRSYCQVVHIK-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate; methyl (2E)-3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate
• IUPAC Traditional name: methyl 3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate; methyl (2E)-3-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]prop-2-enoate
• Synonyms: (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylate; (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylate; (E)-Methyl 3-(6-(3-((tert-butyldimethylsilyloxy)me thyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)acrylat

Database IDs

• MDL Number: MFCD15530251
• PubChem SID: 162056316
• PubChem CID: 46318068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5701976
• LogD (pH = 7.4): 5.5702
• Log P: 5.5702
• Molar Refractivity: 105.3359 cm^3
• Polarizability: 41.368843 Å^3
• Polar Surface Area: 51.66 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): C20H31FN2O3Si

DETAILS

Sigma Aldrich - ADE000092

Other Notes
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