3-(6-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}pyridin-2-yl)propanoic acid

• ChemBase ID: 62922
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(c2nc(CCC(=O)O)ccc2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CCc1cccc(n1)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-11-5-8-14(19)13-7-4-6-12(18-13)9-10-15(20)21/h4,6-7,14H,5,8-11H2,1-3H3,(H,20,21)
• InChIKey: UVYRREJXGKUNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}pyridin-2-yl)propanoic acid
• IUPAC Traditional name: 3-{6-[1-(tert-butoxycarbonyl)pyrrolidin-2-yl]pyridin-2-yl}propanoic acid
• Synonyms: 2-[6-(2-Carboxy-ethyl)-pyridin-2-yl]-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606177
• PubChem SID: 162028661
• PubChem CID: 66509370

CALCULATED PROPERTIES

• Acid pKa: 3.1740313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65079135
• LogD (pH = 7.4): -0.95298004
• Log P: 1.7049855
• Molar Refractivity: 84.3931 cm^3
• Polarizability: 33.242386 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false