methyl (2S,4S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47538
• Molecular Formular: C13H15ClF3NO3
• Molecular Mass: 325.7113096
• Monoisotopic Mass: 325.06925569
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccccc1C(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C13H14F3NO3.ClH/c1-19-12(18)10-6-8(7-17-10)20-11-5-3-2-4-9(11)13(14,15)16;/h2-5,8,10,17H,6-7H2,1H3;1H/t8-,10-;/m0./s1
• InChIKey: ONFRMYCHLNBQNO-GNAZCLTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[2-(trifluoromethyl)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561396
• PubChem SID: 162052301
• PubChem CID: 56831457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0809611
• LogD (pH = 7.4): 2.062427
• Log P: 2.1130552
• Molar Refractivity: 64.3849 cm^3
• Polarizability: 24.838463 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false