(2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 802770
• Molecular Formular: C16H31NO5Si
• Molecular Mass: 345.50654
• Monoisotopic Mass: 345.19714963
• SMILES: N1([C@@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)O[Si](C(C)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H31NO5Si/c1-15(2,3)21-14(20)17-10-11(9-12(17)13(18)19)22-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: JUOLQJALRNXSKA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(TERT-BUTOXYCARBONYL)-4-(TERT-BUTYLDIMETHYLSILYLOXY)PYRROLIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0223494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2323369
• LogD (pH = 7.4): -0.48101372
• Log P: 2.7215
• Molar Refractivity: 84.2254 cm^3
• Polarizability: 35.57639 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%