1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 31934
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO5/c1-19-11-4-3-9(5-12(11)20-2)7-15-8-10(14(17)18)6-13(15)16/h3-5,10H,6-8H2,1-2H3,(H,17,18)
• InChIKey: LAGVWNLMHYIYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3,4-Dimethoxy-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08164341
• PubChem SID: 160995241
• PubChem CID: 13422553

CALCULATED PROPERTIES

• Acid pKa: 3.5859168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4770935
• LogD (pH = 7.4): -2.9160538
• Log P: 0.43184933
• Molar Refractivity: 70.7795 cm^3
• Polarizability: 27.481592 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false