3-[3-(dimethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11663
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
• InChI: InChI=1S/C14H20N2O4/c1-15(2)6-3-7-16-8-14-5-4-9(20-14)10(13(18)19)11(14)12(16)17/h4-5,9-11H,3,6-8H2,1-2H3,(H,18,19)
• InChIKey: LQPOKYQPPSTSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 3-(3-Dimethylamino-propyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 436811-03-9
• MDL Number: MFCD06799421
• PubChem SID: 160974970
• PubChem CID: 3151655

CALCULATED PROPERTIES

• Acid pKa: 3.6683092
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5015068
• LogD (pH = 7.4): -3.5008383
• Log P: -3.4980395
• Molar Refractivity: 72.836 cm^3
• Polarizability: 28.095644 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false