2-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-3-methylbutanoic acid

• ChemBase ID: 30257
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(=O)C2C(C1=O)C1C3C(C2C=C1)C3)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)C2C(C1=O)C1C=CC2C2C1C2)C(=O)O)C
• InChI: InChI=1S/C16H19NO4/c1-6(2)13(16(20)21)17-14(18)11-7-3-4-8(10-5-9(7)10)12(11)15(17)19/h3-4,6-13H,5H2,1-2H3,(H,20,21)
• InChIKey: ABNVHVKLRCQXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-3-methylbutanoic acid
• Synonyms: 2-(1,3-Dioxooctahydro-4,6-ethenocyclopropa-[f]isoindol-2(1H)-yl)-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD07369082
• PubChem SID: 160993564
• PubChem CID: 2906190

CALCULATED PROPERTIES

• Acid pKa: 3.8261576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5869702
• LogD (pH = 7.4): -2.160209
• Log P: 1.0899655
• Molar Refractivity: 74.4066 cm^3
• Polarizability: 28.902758 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false