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

• ChemBase ID: 65111
• Molecular Formular: C6H11ClFNO2
• Molecular Mass: 183.6084432
• Monoisotopic Mass: 183.0462345
• SMILES: C1[C@@H](CN[C@@H]1C(=O)OC)F.Cl
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1)F.Cl
• InChI: InChI=1S/C6H10FNO2.ClH/c1-10-6(9)5-2-4(7)3-8-5;/h4-5,8H,2-3H2,1H3;1H/t4-,5-;/m0./s1
• InChIKey: SJLXDUCYXKAYFC-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-fluoropyrrolidine-2-carboxylate hydrochloride
• Synonyms: (2S,4S)-Methyl 4-fluoropyrrolidine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 58281-79-1
• MDL Number: MFCD07374353
• PubChem SID: 162030850
• PubChem CID: 56777038

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%