2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}-3-phenylpropanoic acid

• ChemBase ID: 56190
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C1CC2C3C(C(=O)N(C3=O)C(C(=O)O)Cc3ccccc3)C1C2
• Canonical SMILES: OC(=O)C(N1C(=O)C2C(C1=O)C1CC2CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19NO4/c20-16-14-11-6-7-12(9-11)15(14)17(21)19(16)13(18(22)23)8-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2,(H,22,23)
• InChIKey: FMMCKONUOQGALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}-3-phenylpropanoic acid
• Synonyms: 2-(1,3-Dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD12197718
• PubChem SID: 162060953
• PubChem CID: 315871

CALCULATED PROPERTIES

• Acid pKa: 3.842832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4495673
• LogD (pH = 7.4): -1.1317812
• Log P: 2.110406
• Molar Refractivity: 81.6184 cm^3
• Polarizability: 32.06781 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false