2-(propylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 57342
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(CCCC1)C(=O)NCCC)C(=O)O
• Canonical SMILES: CCCNC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C11H19NO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: DUWRESTURQQSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(propylcarbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(propylamino)carbonyl]cyclohexanecarboxylic acid; 2-[(Propylamino)carbonyl]cyclohexane-carboxylic acid

Database IDs

• CAS Number: 545352-96-3
• MDL Number: MFCD03388374
• PubChem SID: 162062105
• PubChem CID: 5210026

CALCULATED PROPERTIES

• Acid pKa: 4.6433635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49667722
• LogD (pH = 7.4): -1.2807268
• Log P: 1.4089649
• Molar Refractivity: 56.0773 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false