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

• ChemBase ID: 309239
• Molecular Formular: C6H10FNO2
• Molecular Mass: 147.1475032
• Monoisotopic Mass: 147.06955679
• SMILES: N1[C@H](C(=O)OC)C[C@@H](C1)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-/m0/s1
• InChIKey: PGEIOIOBHIGEMT-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-fluoro-L-prolinate

Database IDs

• CAS Number: 58281-79-1
• MDL Number: MFCD06796152

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