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

• ChemBase ID: 47561
• Molecular Formular: C13H15ClF3NO3
• Molecular Mass: 325.7113096
• Monoisotopic Mass: 325.06925569
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H14F3NO3.ClH/c1-19-12(18)11-6-10(7-17-11)20-9-4-2-8(3-5-9)13(14,15)16;/h2-5,10-11,17H,6-7H2,1H3;1H/t10-,11-;/m0./s1
• InChIKey: MHMGFLNRYDKLQQ-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561418
• PubChem SID: 162052324
• PubChem CID: 56831483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0448872
• LogD (pH = 7.4): 2.0578606
• Log P: 2.1130552
• Molar Refractivity: 64.3849 cm^3
• Polarizability: 24.837679 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