1-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 16626
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: N1(CC(CC1=O)C(=O)O)CCN(CC)CC
• Canonical SMILES: CCN(CCN1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C11H20N2O3/c1-3-12(4-2)5-6-13-8-9(11(15)16)7-10(13)14/h9H,3-8H2,1-2H3,(H,15,16)
• InChIKey: POJLYTUISVHMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-Diethylamino-ethyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06751683
• PubChem SID: 160979933
• PubChem CID: 3146692

CALCULATED PROPERTIES

• Acid pKa: 4.3212795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9943557
• LogD (pH = 7.4): -2.9802327
• Log P: -2.97545
• Molar Refractivity: 60.7568 cm^3
• Polarizability: 23.549238 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false