3-(cyclooctylcarbamoyl)propanoic acid

• ChemBase ID: 57346
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C(=O)(CCC(=O)O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)O
• InChI: InChI=1S/C12H21NO3/c14-11(8-9-12(15)16)13-10-6-4-2-1-3-5-7-10/h10H,1-9H2,(H,13,14)(H,15,16)
• InChIKey: GGGQYDFERFYSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclooctylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(cyclooctylcarbamoyl)propanoic acid
• Synonyms: 4-(Cyclooctylamino)-4-oxobutanoic acid

Database IDs

• CAS Number: 392714-61-3
• MDL Number: MFCD01100681
• PubChem SID: 162062109
• PubChem CID: 841719

CALCULATED PROPERTIES

• Acid pKa: 4.603577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75934434
• LogD (pH = 7.4): -1.0167758
• Log P: 1.7066584
• Molar Refractivity: 60.4721 cm^3
• Polarizability: 23.85177 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