5-oxo-1-[4-(pyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 118490
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(N2CCCC2)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C15H18N2O3/c18-14-9-11(15(19)20)10-17(14)13-5-3-12(4-6-13)16-7-1-2-8-16/h3-6,11H,1-2,7-10H2,(H,19,20)
• InChIKey: ZSPXVTAGSPTLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(pyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(pyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653426
• PubChem SID: 162098684
• PubChem CID: 45496786

CALCULATED PROPERTIES

• Acid pKa: 3.854591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43083167
• LogD (pH = 7.4): -1.9971013
• Log P: 0.10908183
• Molar Refractivity: 74.9877 cm^3
• Polarizability: 28.316454 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.901

Product Information

• Purity: 95+%