1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 77413
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)
• InChIKey: YLJPKSKTKJEACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: 1-Benzoyl-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09050942
• PubChem SID: 162042286
• PubChem CID: 570108

CALCULATED PROPERTIES

• Acid pKa: 3.560255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7144046
• LogD (pH = 7.4): -3.137224
• Log P: 0.2192777
• Molar Refractivity: 59.6186 cm^3
• Polarizability: 22.845978 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%