2-cyclopentyl-2-acetamidoacetic acid

• ChemBase ID: 252090
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(C(=O)O)(NC(=O)C)C1CCCC1
• Canonical SMILES: OC(=O)C(C1CCCC1)NC(=O)C
• InChI: InChI=1S/C9H15NO3/c1-6(11)10-8(9(12)13)7-4-2-3-5-7/h7-8H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: HHAXMWOBFBJFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-2-acetamidoacetic acid
• IUPAC Traditional name: cyclopentyl(acetamido)acetic acid
• Synonyms: (acetylamino)(cyclopentyl)acetic acid

Database IDs

• CAS Number: 2521-83-7
• MDL Number: MFCD06796733
• PubChem SID: 164308000
• PubChem CID: 16227094

CALCULATED PROPERTIES

• Acid pKa: 4.084899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8751253
• LogD (pH = 7.4): -2.5553315
• Log P: 0.55304193
• Molar Refractivity: 46.3365 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%