2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetic acid

• ChemBase ID: 17933
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)CCC1)CCOCC(=O)O
• Canonical SMILES: OC(=O)COCCN1CCCC1=O
• InChI: InChI=1S/C8H13NO4/c10-7-2-1-3-9(7)4-5-13-6-8(11)12/h1-6H2,(H,11,12)
• InChIKey: PXVYDPUHZAEOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]acetic acid
• IUPAC Traditional name: [2-(2-oxopyrrolidin-1-yl)ethoxy]acetic acid
• Synonyms: [2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-acetic acid

Database IDs

• CAS Number: 878447-60-0
• MDL Number: MFCD07801200
• PubChem SID: 160981240
• PubChem CID: 6485711

CALCULATED PROPERTIES

• Acid pKa: 3.8745308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5551836
• LogD (pH = 7.4): -4.151491
• Log P: -0.92492545
• Molar Refractivity: 44.2827 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false