potassium 2-[1-(2-methoxyethyl)pyrrolidin-2-yl]acetate

• ChemBase ID: 269884
• Molecular Formular: C9H16KNO3
• Molecular Mass: 225.32654
• Monoisotopic Mass: 225.07672506
• SMILES: C(C(=O)[O-])C1N(CCC1)CCOC.[K+]
• Canonical SMILES: COCCN1CCCC1CC(=O)[O-].[K+]
• InChI: InChI=1S/C9H17NO3.K/c1-13-6-5-10-4-2-3-8(10)7-9(11)12;/h8H,2-7H2,1H3,(H,11,12);/q;+1/p-1
• InChIKey: JESQNAOUPQHBAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[1-(2-methoxyethyl)pyrrolidin-2-yl]acetate
• IUPAC Traditional name: potassium 2-[1-(2-methoxyethyl)pyrrolidin-2-yl]acetate
• Synonyms: potassium 2-[1-(2-methoxyethyl)pyrrolidin-2-yl]acetate

Database IDs

• MDL Number: MFCD17167166
• PubChem SID: 164325794
• PubChem CID: 50987181

CALCULATED PROPERTIES

• Acid pKa: 3.754364
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.41274
• LogD (pH = 7.4): -2.407639
• Log P: -2.407013
• Molar Refractivity: 59.8639 cm^3
• Polarizability: 19.229355 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.221

Product Information

• Purity: 95%