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

• ChemBase ID: 21335
• Molecular Formular: C13H14F3NO3
• Molecular Mass: 289.2503696
• Monoisotopic Mass: 289.09257797
• SMILES: C(c1ccc(O[C@H]2C[C@H](NC2)C(=O)OC)cc1)(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/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/t10-,11-/m0/s1
• InChIKey: GXXYZBVJPVRHHP-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688411
• PubChem SID: 160984642
• PubChem CID: 24902842

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