tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 806244
• Molecular Formular: C16H33NO4Si
• Molecular Mass: 331.52302
• Monoisotopic Mass: 331.21788507
• SMILES: N1(C(CC(C1)O[Si](C)(C)C(C)(C)C)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CC(CN1C(=O)OC(C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3
• InChIKey: IIITUHPEBILIQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: 4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-2-HYDROXYMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.0855255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3122
• LogD (pH = 7.4): 2.3122
• Log P: 2.3122
• Molar Refractivity: 84.358 cm^3
• Polarizability: 35.639748 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%