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

• ChemBase ID: 21295
• Molecular Formular: C13H14F3NO3
• Molecular Mass: 289.2503696
• Monoisotopic Mass: 289.09257797
• SMILES: C(c1c(OC2C[C@H](NC2)C(=O)OC)cccc1)(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NCC(C1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO3/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/t8?,10-/m0/s1
• InChIKey: XLLHBZJSDJWEIK-HTLJXXAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688410
• PubChem SID: 160984602
• PubChem CID: 45075597

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