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

• ChemBase ID: 44981
• Molecular Formular: C27H36N2O4Si
• Molecular Mass: 480.67124
• Monoisotopic Mass: 480.24443417
• SMILES: c1(ccccc1)CN1C[C@@H]([C@H](C1)c1cnc2c(c1)oc(c2)CO[Si](C)(C(C)(C)C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1CN(C[C@@H]1c1cnc2c(c1)oc(c2)CO[Si](C(C)(C)C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H36N2O4Si/c1-27(2,3)34(5,6)32-18-21-13-24-25(33-21)12-20(14-28-24)22-16-29(17-23(22)26(30)31-4)15-19-10-8-7-9-11-19/h7-14,22-23H,15-18H2,1-6H3/t22-,23+/m1/s1
• InChIKey: WACXTLNTNYCVSK-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,4S)-1-benzyl-4-(2-{[(tert-butyldimethylsilyl)oxy]methyl}furo[3,2-b]pyridin-6-yl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3R,4S)-1-benzyl-4-(2-{[(tert-butyldimethylsilyl)oxy]methyl}furo[3,2-b]pyridin-6-yl)pyrrolidine-3-carboxylate
• Synonyms: (trans-racemic)-Methyl 1-benzyl-4-(2-((tert-butyl-dimethylsilyloxy)methyl)furo[3,2-b]pyridin-6-yl)pyridine

Database IDs

• MDL Number: MFCD12922806
• PubChem SID: 162049744
• PubChem CID: 56829431

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2367091
• LogD (pH = 7.4): 2.9694245
• Log P: 4.5436
• Molar Refractivity: 130.417 cm^3
• Polarizability: 54.37616 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false