4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 56147
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C1C2C(=O)N(C(=O)C2CC=C1)C1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCC(CC1)N1C(=O)C2C(C1=O)CC=CC2
• InChI: InChI=1S/C15H19NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,9-12H,3-8H2,(H,19,20)
• InChIKey: QEMCDXMBBXVOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
• Synonyms: 4-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD02870827
• PubChem SID: 162060910
• PubChem CID: 46779163

CALCULATED PROPERTIES

• Acid pKa: 4.2028923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08573318
• LogD (pH = 7.4): -1.6298046
• Log P: 1.4016819
• Molar Refractivity: 72.0976 cm^3
• Polarizability: 27.78649 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false