1-acetamidocyclopentane-1-carboxylic acid

• ChemBase ID: 272451
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)O)(NC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)
• InChIKey: WMLJYVSRHSZWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetamidocyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-acetamidocyclopentane-1-carboxylic acid
• Synonyms: 1-acetamidocyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01735322
• PubChem SID: 164328361
• PubChem CID: 229296

CALCULATED PROPERTIES

• Acid pKa: 3.9514115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3019743
• LogD (pH = 7.4): -2.9320586
• Log P: 0.25422007
• Molar Refractivity: 41.9002 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.465

Product Information

• Purity: 95%