1-acetylpyrrolidine-3-carboxylic acid

• ChemBase ID: 62290
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)C)CC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(C1)C(=O)C
• InChI: InChI=1S/C7H11NO3/c1-5(9)8-3-2-6(4-8)7(10)11/h6H,2-4H2,1H3,(H,10,11)
• InChIKey: FEQQMBBBBFVNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-acetylpyrrolidine-3-carboxylic acid
• Synonyms: 1-acetylpyrrolidine-3-carboxylic acid; 1-Acetyl-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD17272529
• PubChem SID: 162028029
• PubChem CID: 22117928

CALCULATED PROPERTIES

• Acid pKa: 4.304475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.018847
• LogD (pH = 7.4): -3.7582207
• Log P: -0.79848677
• Molar Refractivity: 37.8862 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -1.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%