3-[cyclohexyl(methyl)carbamoyl]propanoic acid

• ChemBase ID: 21868
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(N(C1CCCCC1)C)CCC(=O)O
• Canonical SMILES: CN(C(=O)CCC(=O)O)C1CCCCC1
• InChI: InChI=1S/C11H19NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h9H,2-8H2,1H3,(H,14,15)
• InChIKey: FURZLMCFJOLPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[cyclohexyl(methyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[cyclohexyl(methyl)carbamoyl]propanoic acid
• Synonyms: 4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 714278-92-9
• MDL Number: MFCD05655689
• PubChem SID: 160985175
• PubChem CID: 974695

CALCULATED PROPERTIES

• Acid pKa: 4.6958814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17456084
• LogD (pH = 7.4): -1.6032721
• Log P: 1.0411971
• Molar Refractivity: 56.1668 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false