(3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 51146
• Molecular Formular: C13H14F3NO2
• Molecular Mass: 273.2509696
• Monoisotopic Mass: 273.09766335
• SMILES: [C@H]1([C@@H](C(=O)O)CN(C1)Cc1ccccc1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@H]1CN(C[C@@H]1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)/t10-,11-/m0/s1
• InChIKey: DHLFXWLJSRPJNR-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R)-1-Benzyl-3-carboxy-4-(trifluoromethyl)pyrrolidine; (3R,4R)-1-Benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid 95+%; (3R,4R)-1-Benzyl-4-(trifluoromethyl)tetrahydro-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 184844-96-0
• MDL Number: MFCD12974801
• PubChem SID: 162055909
• PubChem CID: 49757510

CALCULATED PROPERTIES

• Acid pKa: 3.50049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5834634
• LogD (pH = 7.4): -0.5987731
• Log P: -0.58160967
• Molar Refractivity: 63.4801 cm^3
• Polarizability: 23.862717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 (dec) °C; 92°C(dec); 92(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%