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

• ChemBase ID: 30311
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)N1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)
• InChIKey: JDMUIFKSGREXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Dimethylamino-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid; 1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02019135
• PubChem SID: 160993618
• PubChem CID: 2922124

CALCULATED PROPERTIES

• Acid pKa: 3.8324811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8207309
• LogD (pH = 7.4): -2.4028413
• Log P: -0.18496925
• Molar Refractivity: 67.4467 cm^3
• Polarizability: 25.367306 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.369

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%