2-{3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl}acetic acid

• ChemBase ID: 282447
• Molecular Formular: C10H11NO5
• Molecular Mass: 225.19804
• Monoisotopic Mass: 225.06372246
• SMILES: N1(C(=O)C2C(C1=O)C1OC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)C2C(C1=O)C1OC2CC1
• InChI: InChI=1S/C10H11NO5/c12-6(13)3-11-9(14)7-4-1-2-5(16-4)8(7)10(11)15/h4-5,7-8H,1-3H2,(H,12,13)
• InChIKey: JEHKXTYZFSUTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl}acetic acid
• IUPAC Traditional name: {3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl}acetic acid
• Synonyms: 2-{3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl}acetic acid

Database IDs

• MDL Number: MFCD04092777
• PubChem SID: 180667978
• PubChem CID: 315736

CALCULATED PROPERTIES

• Acid pKa: 3.454518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1157014
• LogD (pH = 7.4): -4.4688234
• Log P: -1.0803468
• Molar Refractivity: 49.3324 cm^3
• Polarizability: 19.695011 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.506

Product Information

• Purity: 95%