2-(1-cyclopentyl-N-methylformamido)acetic acid

• ChemBase ID: 45872
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C(=O)(N(CC(=O)O)C)C1CCCC1
• Canonical SMILES: CN(C(=O)C1CCCC1)CC(=O)O
• InChI: InChI=1S/C9H15NO3/c1-10(6-8(11)12)9(13)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: FCGBIKXPUUGDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopentyl-N-methylformamido)acetic acid
• IUPAC Traditional name: (1-cyclopentyl-N-methylformamido)acetic acid
• Synonyms: 2-[(Cyclopentylcarbonyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09048941
• PubChem SID: 162050635
• PubChem CID: 16776494

CALCULATED PROPERTIES

• Acid pKa: 4.134982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81642795
• LogD (pH = 7.4): -2.5126479
• Log P: 0.56398064
• Molar Refractivity: 46.9451 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false