4-amino-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 50425
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C1(=O)N(CC(C1)N)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)N
• InChI: InChI=1S/C7H14N2O2/c1-11-3-2-9-5-6(8)4-7(9)10/h6H,2-5,8H2,1H3
• InChIKey: NIDNXTYMDVWDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-amino-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-Amino-1-(2-methoxyethyl)-2-pyrrolidinone; 4-amino-1-(2-methoxyethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09971212
• PubChem SID: 162055188
• PubChem CID: 43521171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3145146
• LogD (pH = 7.4): -2.9543161
• Log P: -1.4287866
• Molar Refractivity: 41.0631 cm^3
• Polarizability: 16.35 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false