(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(quinolin-8-yloxy)pyrrolidine-2-carboxylic acid

• ChemBase ID: 21255
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cccc2c1nccc2)OC(C)(C)C
• InChI: InChI=1S/C19H22N2O5/c1-19(2,3)26-18(24)21-11-13(10-14(21)17(22)23)25-15-8-4-6-12-7-5-9-20-16(12)15/h4-9,13-14H,10-11H2,1-3H3,(H,22,23)/t13-,14-/m0/s1
• InChIKey: OZSKDIYBVVSZNP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687141
• PubChem SID: 160984562
• PubChem CID: 24902768

CALCULATED PROPERTIES

• Acid pKa: 3.8380444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7666721
• LogD (pH = 7.4): -0.7594166
• Log P: 2.21076
• Molar Refractivity: 92.5585 cm^3
• Polarizability: 37.733368 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