5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 33666
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO6/c1-19-10-5-9(6-11(20-2)13(10)21-3)15-7-8(14(17)18)4-12(15)16/h5-6,8H,4,7H2,1-3H3,(H,17,18)
• InChIKey: KJGIGHRIXXBYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08443125
• PubChem SID: 160996973
• PubChem CID: 16769881

CALCULATED PROPERTIES

• Acid pKa: 3.4596224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8227943
• LogD (pH = 7.4): -3.1793923
• Log P: 0.20766339
• Molar Refractivity: 72.4077 cm^3
• Polarizability: 28.201979 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.957

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%