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

• ChemBase ID: 47582
• Molecular Formular: C17H19F3N2O7
• Molecular Mass: 420.3371696
• Monoisotopic Mass: 420.11443562
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C17H19F3N2O7/c1-16(2,3)29-15(25)21-8-10(7-12(21)14(23)24)28-13-5-4-9(17(18,19)20)6-11(13)22(26)27/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12-/m0/s1
• InChIKey: MUEKRMPXOVXPFC-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561439
• PubChem SID: 162052345
• PubChem CID: 56831509

CALCULATED PROPERTIES

• Acid pKa: 2.9618356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69310844
• LogD (pH = 7.4): -0.288612
• Log P: 3.1903384
• Molar Refractivity: 91.9356 cm^3
• Polarizability: 34.538853 Å^3
• Polar Surface Area: 121.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false