4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase ID: 200997
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CCCOC(C)C
• Canonical SMILES: CC(OCCCN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
• InChI: InChI=1S/C15H21NO5/c1-9(2)20-7-3-6-16-8-15-5-4-10(21-15)11(14(18)19)12(15)13(16)17/h4-5,9-12H,3,6-8H2,1-2H3,(H,18,19)
• InChIKey: BLTYHKOYVOKCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-(3-isopropoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

Database IDs

• PubChem SID: 164256907
• PubChem CID: 3589831

CALCULATED PROPERTIES

• Acid pKa: 3.9351099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6299773
• LogD (pH = 7.4): -3.2532027
• Log P: -0.058103785
• Molar Refractivity: 75.0278 cm^3
• Polarizability: 29.131699 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds