(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 47523
• Molecular Formular: C19H21ClN2O5
• Molecular Mass: 392.83344
• Monoisotopic Mass: 392.11389946
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(c2c1nccc2)Cl
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c2c1nccc2)Cl)OC(C)(C)C
• InChI: InChI=1S/C19H21ClN2O5/c1-19(2,3)27-18(25)22-10-11(9-14(22)17(23)24)26-15-7-6-13(20)12-5-4-8-21-16(12)15/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t11-,14-/m0/s1
• InChIKey: VZFDILBIBFZFIF-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[(5-chloroquinolin-8-yl)oxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[(5-chloro-8-quinolinyl)oxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD13561381
• PubChem SID: 162052286
• PubChem CID: 56831439

CALCULATED PROPERTIES

• Acid pKa: 3.7304583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3485712
• LogD (pH = 7.4): -0.16561365
• Log P: 3.008474
• Molar Refractivity: 97.3633 cm^3
• Polarizability: 39.640003 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false