1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 116896
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1(C(=O)CC(C(=O)N)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N)C
• InChI: InChI=1S/C9H17N3O2/c1-11(2)3-4-12-6-7(9(10)14)5-8(12)13/h7H,3-6H2,1-2H3,(H2,10,14)
• InChIKey: NFKYYVPUCSMVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

Database IDs

• MDL Number: MFCD16631780
• PubChem SID: 162102147
• PubChem CID: 49657886

CALCULATED PROPERTIES

• Acid pKa: 16.396448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.620255
• LogD (pH = 7.4): -2.864941
• Log P: -1.7655793
• Molar Refractivity: 53.0818 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.057

Product Information

• Purity: 95+%