3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl 3-chloro-2,2-dimethylpropanoate

• ChemBase ID: 79417
• Molecular Formular: C13H14ClNO5
• Molecular Mass: 299.70696
• Monoisotopic Mass: 299.05605023
• SMILES: N1(C(=O)C2C3C=CC(C2C1=O)O3)OC(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)ON1C(=O)C2C(C1=O)C1OC2C=C1)(C)C
• InChI: InChI=1S/C13H14ClNO5/c1-13(2,5-14)12(18)20-15-10(16)8-6-3-4-7(19-6)9(8)11(15)17/h3-4,6-9H,5H2,1-2H3
• InChIKey: RLUGIZGNCMVOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl 3-chloro-2,2-dimethylpropanoate
• IUPAC Traditional name: 3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl 3-chloro-2,2-dimethylpropanoate
• Synonyms: 3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl 3-chloro-2,2-dimethylpropanoate

Database IDs

• MDL Number: MFCD06796339
• PubChem SID: 162044180
• PubChem CID: 2775071

CALCULATED PROPERTIES

• Acid pKa: 12.352089
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1809554
• LogD (pH = 7.4): 1.1809506
• Log P: 1.1809555
• Molar Refractivity: 68.6039 cm^3
• Polarizability: 27.027967 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true