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

• ChemBase ID: 799446
• Molecular Formular: C10H16FNO4
• Molecular Mass: 233.2367432
• Monoisotopic Mass: 233.10633622
• SMILES: N1(C[C@H](C[C@H]1C(=O)O)F)C(=O)OC(C)(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H16FNO4/c1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)/t6-,7-/m0/s1
• InChIKey: YGWZXQOYEBWUTH-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
• Synonyms: N-BOC-cis-4-fluoro-L-proline

Database IDs

• CAS Number: 203866-13-1

CALCULATED PROPERTIES

• Acid pKa: 4.018372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5624054
• LogD (pH = 7.4): -2.2189918
• Log P: 0.9294458
• Molar Refractivity: 52.6852 cm^3
• Polarizability: 20.763227 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%