2-hydroxy-2-(pyrrolidin-3-yl)acetic acid

• ChemBase ID: 240315
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(=O)(C(C1CNCC1)O)O
• Canonical SMILES: OC(=O)C(C1CNCC1)O
• InChI: InChI=1S/C6H11NO3/c8-5(6(9)10)4-1-2-7-3-4/h4-5,7-8H,1-3H2,(H,9,10)
• InChIKey: SVVJSLPGDIZWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(pyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: hydroxy(pyrrolidin-3-yl)acetic acid
• Synonyms: 2-hydroxy-2-(pyrrolidin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD19224314
• PubChem SID: 164296225
• PubChem CID: 12825647

CALCULATED PROPERTIES

• Acid pKa: 3.657329
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6039114
• LogD (pH = 7.4): -3.5989494
• Log P: -3.5989807
• Molar Refractivity: 34.3658 cm^3
• Polarizability: 13.797867 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.861

Product Information

• Purity: 95%