1-acetyl-3-methylpyrrolidine-3-carboxylic acid

• ChemBase ID: 285933
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)O)(CN(C(=O)C)CC1)C
• Canonical SMILES: CC(=O)N1CCC(C1)(C)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-4-3-8(2,5-9)7(11)12/h3-5H2,1-2H3,(H,11,12)
• InChIKey: NGPONDCWRZQZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-3-methylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-acetyl-3-methylpyrrolidine-3-carboxylic acid
• Synonyms: 1-acetyl-3-methylpyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18274755
• PubChem SID: 180671464
• PubChem CID: 63142868

CALCULATED PROPERTIES

• Acid pKa: 4.3641615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4072237
• LogD (pH = 7.4): -3.1578455
• Log P: -0.24247245
• Molar Refractivity: 42.3872 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): -0.502

Product Information

• Purity: 95%