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

• ChemBase ID: 45851
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C(=O)(N(CC(=O)O)C)C1CCC1
• Canonical SMILES: CN(C(=O)C1CCC1)CC(=O)O
• InChI: InChI=1S/C8H13NO3/c1-9(5-7(10)11)8(12)6-3-2-4-6/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: FQBUYALBYNYAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044812
• PubChem SID: 162050614
• PubChem CID: 16772493

CALCULATED PROPERTIES

• Acid pKa: 4.047359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.344662
• LogD (pH = 7.4): -3.0118697
• Log P: 0.119412
• Molar Refractivity: 42.3441 cm^3
• Polarizability: 16.539392 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