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

• ChemBase ID: 125003
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C(=O)(N(CC(=O)O)C)C1CCCCC1
• Canonical SMILES: CN(C(=O)C1CCCCC1)CC(=O)O
• InChI: InChI=1S/C10H17NO3/c1-11(7-9(12)13)10(14)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H,12,13)
• InChIKey: SLZWLHCXGUWSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclohexyl-N-methylformamido)acetic acid
• IUPAC Traditional name: (1-cyclohexyl-N-methylformamido)acetic acid
• Synonyms: 2-(N-methylcyclohexanecarboxamido)acetic acid

Database IDs

• PubChem SID: 162219356
• PubChem CID: 16773468

CALCULATED PROPERTIES

• Acid pKa: 4.209533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30113155
• LogD (pH = 7.4): -2.0184073
• Log P: 1.0085493
• Molar Refractivity: 51.5461 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true