1-(2-methylpropanoyl)azetidine-3-carboxylic acid

• ChemBase ID: 63009
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)C(C)C)CC(C1)C(=O)O
• Canonical SMILES: CC(C(=O)N1CC(C1)C(=O)O)C
• InChI: InChI=1S/C8H13NO3/c1-5(2)7(10)9-3-6(4-9)8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: HLGCTGZBJCWEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropanoyl)azetidine-3-carboxylic acid
• Synonyms: 1-Isobutyryl-azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16621950
• PubChem SID: 162028748
• PubChem CID: 64253316

CALCULATED PROPERTIES

• Acid pKa: 4.3914313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9831253
• LogD (pH = 7.4): -2.7382226
• Log P: 0.15637416
• Molar Refractivity: 42.3326 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false