4-hydroxy-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 104551
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: OC1CC(N(C1)C(=O)C1CCCN1)C(=O)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)C1CCCN1
• InChI: InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)
• InChIKey: ONPXCLZMBSJLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: PRO-HYDROXY-PRO

Database IDs

• CAS Number: 18684-24-7
• PubChem SID: 162091670
• PubChem CID: 3952518

CALCULATED PROPERTIES

• Acid pKa: 3.5386019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.9840493
• LogD (pH = 7.4): -3.9816759
• Log P: -3.9808412
• Molar Refractivity: 54.3687 cm^3
• Polarizability: 21.68744 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156373

Crystalline