(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 266141
• Molecular Formular: C11H16F3NO4
• Molecular Mass: 283.2442496
• Monoisotopic Mass: 283.10314266
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H](C[C@H](C(F)(F)F)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
• InChIKey: OHIYKPXMNWXZQH-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08460520
• PubChem SID: 164322051
• PubChem CID: 11426084

CALCULATED PROPERTIES

• Acid pKa: 3.8783512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11409905
• LogD (pH = 7.4): -1.5126544
• Log P: 1.741368
• Molar Refractivity: 58.3119 cm^3
• Polarizability: 22.369286 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.052

Product Information

• Purity: 95%