3-amino-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 237404
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)C(CC1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCC(C1=O)N
• InChI: InChI=1S/C11H14N2O2/c1-15-10-5-3-2-4-9(10)13-7-6-8(12)11(13)14/h2-5,8H,6-7,12H2,1H3
• InChIKey: JCPSOLIMBKIINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-(2-methoxyphenyl)pyrrolidin-2-one
• Synonyms: 3-amino-1-(2-methoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689505
• PubChem SID: 164293314
• PubChem CID: 61549151

CALCULATED PROPERTIES

• Acid pKa: 17.718046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4638739
• LogD (pH = 7.4): -0.7962832
• Log P: 0.093612224
• Molar Refractivity: 56.5015 cm^3
• Polarizability: 22.207485 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%