1-[4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 118486
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H18N2O4/c18-14-9-11(15(19)20)10-17(14)13-3-1-12(2-4-13)16-5-7-21-8-6-16/h1-4,11H,5-10H2,(H,19,20)
• InChIKey: HZPPGKDTWHMTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631129
• PubChem SID: 162102796
• PubChem CID: 45496784

CALCULATED PROPERTIES

• Acid pKa: 3.9309416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0077237
• LogD (pH = 7.4): -2.6282215
• Log P: 0.5702206
• Molar Refractivity: 76.5212 cm^3
• Polarizability: 29.042896 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.065

Product Information

• Purity: 95+%