3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase ID: 11661
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(C)(C)C
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)C(C)(C)C)O2
• InChI: InChI=1S/C13H17NO4/c1-12(2,3)14-6-13-5-4-7(18-13)8(11(16)17)9(13)10(14)15/h4-5,7-9H,6H2,1-3H3,(H,16,17)
• InChIKey: CUCXFTMLQYBTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• Synonyms: 3-tert-Butyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

Database IDs

• CAS Number: 436811-02-8
• MDL Number: MFCD06799419
• PubChem SID: 160974968
• PubChem CID: 3151653

CALCULATED PROPERTIES

• Acid pKa: 4.239937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0714759
• LogD (pH = 7.4): -2.796401
• Log P: 0.20948866
• Molar Refractivity: 63.7571 cm^3
• Polarizability: 24.738775 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false