methyl (2S,4S)-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 21323
• Molecular Formular: C12H15ClFNO3
• Molecular Mass: 275.7038032
• Monoisotopic Mass: 275.07244925
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2ccc(F)cc2)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H14FNO3.ClH/c1-16-12(15)11-6-10(7-14-11)17-9-4-2-8(13)3-5-9;/h2-5,10-11,14H,6-7H2,1H3;1H/t10-,11-;/m0./s1
• InChIKey: VBHNZBRWVMYTSL-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18073234
• PubChem SID: 160984630
• PubChem CID: 56829411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3038241
• LogD (pH = 7.4): 1.3219326
• Log P: 1.3779086
• Molar Refractivity: 58.6276 cm^3
• Polarizability: 23.337986 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false