2,2-dimethyl-5-(pyrrolidin-2-ylidene)-1,3-dioxane-4,6-dione

• ChemBase ID: 75065
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N1CCCC1=C1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C1OC(C)(C)OC(=O)C1=C1CCCN1
• InChI: InChI=1S/C10H13NO4/c1-10(2)14-8(12)7(9(13)15-10)6-4-3-5-11-6/h11H,3-5H2,1-2H3
• InChIKey: HPMYPUSZJRSKIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-(pyrrolidin-2-ylidene)-1,3-dioxane-4,6-dione
• IUPAC Traditional name: 2,2-dimethyl-5-(pyrrolidin-2-ylidene)-1,3-dioxane-4,6-dione
• Synonyms: 2,2-Dimethyl-(2-tetrahydropyrrolydinene)-1,3-dioxane-4,6-dione

Database IDs

• CAS Number: 70912-52-6
• MDL Number: MFCD00067006
• PubChem SID: 162039983
• PubChem CID: 708537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6188938
• LogD (pH = 7.4): 0.6211044
• Log P: 0.6211327
• Molar Refractivity: 52.6298 cm^3
• Polarizability: 20.213003 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true