(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 274613
• Molecular Formular: C11H16F3NO4
• Molecular Mass: 283.2442496
• Monoisotopic Mass: 283.10314266
• SMILES: [C@H]1([C@H](CN(C(=O)OC(C)(C)C)C1)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
• InChIKey: DIFRWCMZFYQBQP-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18838910
• PubChem SID: 164330523
• PubChem CID: 54593281

CALCULATED PROPERTIES

• Acid pKa: 4.2822437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20964552
• LogD (pH = 7.4): -1.54106
• Log P: 1.4511051
• Molar Refractivity: 58.5679 cm^3
• Polarizability: 22.369293 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%