4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoic acid

• ChemBase ID: 60015
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H18N2O4/c18-13(4-5-15(20)21)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9H2,(H,20,21)
• InChIKey: KDNOGGSYUAHACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanoic acid; 4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanoic acid; 4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]butanoic acid
• Synonyms: 4-oxo-4-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)butanoic acid; 4-Oxo-4-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]butanoic acid

Database IDs

• MDL Number: MFCD18071353
• PubChem SID: 162025756
• PubChem CID: 24279048

CALCULATED PROPERTIES

• Acid pKa: 4.375982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9988507
• LogD (pH = 7.4): -3.751461
• Log P: -0.8450486
• Molar Refractivity: 77.3875 cm^3
• Polarizability: 28.695185 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false