methyl (2S,4S)-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 21369
• Molecular Formular: C12H14ClF2NO3
• Molecular Mass: 293.6942664
• Monoisotopic Mass: 293.06302743
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(ccc2F)F)C1.Cl
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cc(F)ccc1F.Cl
• InChI: InChI=1S/C12H13F2NO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-4-7(13)2-3-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
• InChIKey: AKODVQDYEGNKAA-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(2,5-difluorophenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-(2,5-difluorophenoxy)-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD12026511
• PubChem SID: 160984676
• PubChem CID: 46735772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.525135
• LogD (pH = 7.4): 1.474285
• Log P: 1.5206106
• Molar Refractivity: 58.844 cm^3
• Polarizability: 23.120064 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