1-[4-(acetamidomethyl)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 268344
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)c2ccc(CNC(=O)C)cc2)C(C(=O)O)CCC1
• Canonical SMILES: CC(=O)NCc1ccc(cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-10(18)16-9-11-4-6-12(7-5-11)14(19)17-8-2-3-13(17)15(20)21/h4-7,13H,2-3,8-9H2,1H3,(H,16,18)(H,20,21)
• InChIKey: JPVJZEQQTUTPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(acetamidomethyl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[4-(acetamidomethyl)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-{[4-(acetamidomethyl)phenyl]carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11880911
• PubChem SID: 164324254
• PubChem CID: 43355491

CALCULATED PROPERTIES

• Acid pKa: 3.6121001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5721215
• LogD (pH = 7.4): -3.0271986
• Log P: 0.31159034
• Molar Refractivity: 76.2179 cm^3
• Polarizability: 28.943996 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%