1-[(propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 285581
• Molecular Formular: C10H14F3NO4
• Molecular Mass: 269.2176696
• Monoisotopic Mass: 269.08749259
• SMILES: C1(C(F)(F)F)(CN(C(=O)OC(C)C)CC1)C(=O)O
• Canonical SMILES: CC(OC(=O)N1CCC(C1)(C(=O)O)C(F)(F)F)C
• InChI: InChI=1S/C10H14F3NO4/c1-6(2)18-8(17)14-4-3-9(5-14,7(15)16)10(11,12)13/h6H,3-5H2,1-2H3,(H,15,16)
• InChIKey: VXLWVWCFGWGOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(isopropoxycarbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-[(propan-2-yloxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD19000634
• PubChem SID: 180671112
• PubChem CID: 63710865

CALCULATED PROPERTIES

• Acid pKa: 4.002155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.007215562
• LogD (pH = 7.4): -1.6432041
• Log P: 1.5146288
• Molar Refractivity: 54.1107 cm^3
• Polarizability: 20.59364 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%