1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 118488
• Molecular Formular: C12H10N2O3
• Molecular Mass: 230.2194
• Monoisotopic Mass: 230.06914219
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C12H10N2O3/c13-6-8-2-1-3-10(4-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5,7H2,(H,16,17)
• InChIKey: QWHRSJVKOXPCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09738999
• PubChem SID: 162098464
• PubChem CID: 16792201

CALCULATED PROPERTIES

• Acid pKa: 3.1151688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8197818
• LogD (pH = 7.4): -2.9224405
• Log P: 0.5367734
• Molar Refractivity: 58.7397 cm^3
• Polarizability: 22.401875 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.151

Product Information

• Purity: 95+%