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

• ChemBase ID: 282457
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: N1(C(=O)C2C(C1=O)C1OC2CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C2C(C1=O)C1OC2CC1
• InChI: InChI=1S/C11H13NO5/c13-7(14)3-4-12-10(15)8-5-1-2-6(17-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)
• InChIKey: IULSTRQRJACLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501931
• PubChem SID: 180667988
• PubChem CID: 54595435

CALCULATED PROPERTIES

• Acid pKa: 3.9718919
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.37982
• LogD (pH = 7.4): -4.0183034
• Log P: -0.843334
• Molar Refractivity: 54.0318 cm^3
• Polarizability: 21.50326 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.479

Product Information

• Purity: 95%