1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 251196
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1(C(N(C(=O)C1)CCCC)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: CCCCN1C(=O)CC(C1c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-3-4-9-17-14(18)10-13(16(19)20)15(17)11-5-7-12(21-2)8-6-11/h5-8,13,15H,3-4,9-10H2,1-2H3,(H,19,20)
• InChIKey: UCVWCZARJPACAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06382826
• PubChem SID: 164307106
• PubChem CID: 4883004

CALCULATED PROPERTIES

• Acid pKa: 4.2698936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72041094
• LogD (pH = 7.4): -1.0115198
• Log P: 1.9731867
• Molar Refractivity: 77.8601 cm^3
• Polarizability: 30.430052 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.958

Product Information

• Purity: 95%