methyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate

• ChemBase ID: 810251
• Molecular Formular: C6H10FNO2
• Molecular Mass: 147.1475032
• Monoisotopic Mass: 147.06955679
• SMILES: N1C[C@@H](C[C@H]1C(=O)OC)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1)F
• InChI: InChI=1S/C6H10FNO2/c1-10-6(9)5-2-4(7)3-8-5/h4-5,8H,2-3H2,1H3/t4-,5+/m1/s1
• InChIKey: PGEIOIOBHIGEMT-UHNVWZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-fluoropyrrolidine-2-carboxylate
• Synonyms: METHYL (2S,4R)-4-FLUOROPROLINATE

Database IDs

• CAS Number: 126111-11-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6989249
• LogD (pH = 7.4): -0.21918793
• Log P: -0.2078532
• Molar Refractivity: 32.4592 cm^3
• Polarizability: 13.170011 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%