2-[cyclopentyl(methyl)amino]acetic acid

• ChemBase ID: 31992
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N(CC(=O)O)(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)O
• InChI: InChI=1S/C8H15NO2/c1-9(6-8(10)11)7-4-2-3-5-7/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: DARPVXNMSUKSIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopentyl(methyl)amino]acetic acid
• IUPAC Traditional name: [cyclopentyl(methyl)amino]acetic acid
• Synonyms: (Cyclopentyl-methyl-amino)-acetic acid; N-cyclopentyl-N-methylglycine

Database IDs

• CAS Number: 959240-36-9
• MDL Number: MFCD09864521
• PubChem SID: 160995299
• PubChem CID: 28064656

CALCULATED PROPERTIES

• Acid pKa: 1.9669042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.707816
• LogD (pH = 7.4): -1.7079519
• Log P: -1.7077503
• Molar Refractivity: 42.4859 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false