3-cyclobutaneamido-4-methylbenzoic acid

• ChemBase ID: 28245
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-8-5-6-10(13(16)17)7-11(8)14-12(15)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,14,15)(H,16,17)
• InChIKey: DTAZEQDCEJDDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutaneamido-4-methylbenzoic acid
• IUPAC Traditional name: 3-cyclobutaneamido-4-methylbenzoic acid
• Synonyms: 3-[(Cyclobutylcarbonyl)amino]-4-methylbenzoic acid

Database IDs

• CAS Number: 915921-04-9
• MDL Number: MFCD08569893
• PubChem SID: 160991552
• PubChem CID: 16771179

CALCULATED PROPERTIES

• Acid pKa: 4.128529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2197807
• LogD (pH = 7.4): -0.47446346
• Log P: 2.6063254
• Molar Refractivity: 65.2186 cm^3
• Polarizability: 24.111908 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false