(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[3-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47548
• Molecular Formular: C19H25NO7
• Molecular Mass: 379.4043
• Monoisotopic Mass: 379.16310215
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1cc(ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H25NO7/c1-5-25-17(23)12-7-6-8-13(9-12)26-14-10-15(16(21)22)20(11-14)18(24)27-19(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,21,22)/t14-,15-/m0/s1
• InChIKey: LLNQBJGVMJASDM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[3-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[3-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[3-(ethoxy-carbonyl)phenoxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD13561406
• PubChem SID: 162052311
• PubChem CID: 56831469

CALCULATED PROPERTIES

• Acid pKa: 3.3437676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.591548
• LogD (pH = 7.4): -0.6836655
• Log P: 2.7327905
• Molar Refractivity: 95.4111 cm^3
• Polarizability: 37.476856 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false