methyl 3-(2-oxopyrrolidin-1-yl)benzoate

• ChemBase ID: 58259
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C12H13NO3/c1-16-12(15)9-4-2-5-10(8-9)13-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3
• InChIKey: JTVFAEPZESYNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-oxopyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-(2-oxopyrrolidin-1-yl)benzoate
• Synonyms: Methyl 3-(2-oxopyrrolidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD00593013
• PubChem SID: 162063022
• PubChem CID: 667806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3055022
• LogD (pH = 7.4): 1.3055022
• Log P: 1.3055022
• Molar Refractivity: 58.9575 cm^3
• Polarizability: 22.59749 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false