(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid

• ChemBase ID: 799447
• Molecular Formular: C10H15F2NO4
• Molecular Mass: 251.2272064
• Monoisotopic Mass: 251.09691441
• SMILES: N1([C@@H](CC(C1)(F)F)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(C[C@H]1C(=O)O)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1
• InChIKey: WTMZYKCXBXPVPT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 203866-15-3

CALCULATED PROPERTIES

• Acid pKa: 3.9381273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.010707035
• LogD (pH = 7.4): -1.6138012
• Log P: 1.5796751
• Molar Refractivity: 52.6692 cm^3
• Polarizability: 20.65405 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%