methyl (3S,4R)-1-benzyl-4-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]pyrrolidine-3-carboxylate

• ChemBase ID: 51568
• Molecular Formular: C29H42FN3O3Si
• Molecular Mass: 527.7459832
• Monoisotopic Mass: 527.29794697
• SMILES: c1c(nc(c(c1)[C@@H]1CN(C[C@H]1C(=O)OC)Cc1ccccc1)F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CN(C[C@H]1c1ccc(nc1F)N1CCC(C1)CO[Si](C(C)(C)C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H42FN3O3Si/c1-29(2,3)37(5,6)36-20-22-14-15-33(17-22)26-13-12-23(27(30)31-26)24-18-32(19-25(24)28(34)35-4)16-21-10-8-7-9-11-21/h7-13,22,24-25H,14-20H2,1-6H3/t22?,24-,25+/m0/s1
• InChIKey: POKUJHAYXYKFDA-OELIULCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S,4R)-1-benzyl-4-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3S,4R)-1-benzyl-4-[6-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-2-fluoropyridin-3-yl]pyrrolidine-3-carboxylate
• Synonyms: (trans)-Methyl 1-benzyl-4-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)pyrrolidine-3-carboxylate; (t)-Methyl 1-benzyl-4-(6-(3-((tert-butyldimethyl-silyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridine; (trans)-Methyl 1-benzyl-4-(6-(3-((tert-butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-2-fluoropyridin-3-yl)pyrrolidine-3-

Database IDs

• MDL Number: MFCD16628211; MFCD15530266
• PubChem SID: 162056331
• PubChem CID: 46318082

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8933856
• LogD (pH = 7.4): 4.7011347
• Log P: 5.8226
• Molar Refractivity: 145.0702 cm^3
• Polarizability: 57.42233 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C29H42FN3O3Si

DETAILS

Sigma Aldrich - ADE000108

Other Notes
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