1-benzyl 2-[6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 181867
• Molecular Formular: C25H29N3O9
• Molecular Mass: 515.51246
• Monoisotopic Mass: 515.19037952
• SMILES: n1(C2C3C(C(O2)COC(=O)C2N(C(=O)OCc4ccccc4)CCC2)OC(O3)(C)C)c(=O)[nH]c(=O)cc1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)OCC1OC(C2C1OC(O2)(C)C)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C25H29N3O9/c1-25(2)36-19-17(35-21(20(19)37-25)28-12-10-18(29)26-23(28)31)14-33-22(30)16-9-6-11-27(16)24(32)34-13-15-7-4-3-5-8-15/h3-5,7-8,10,12,16-17,19-21H,6,9,11,13-14H2,1-2H3,(H,26,29,31)
• InChIKey: NCRHFKAHKVXKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-[6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-[6-(2,4-dioxo-3H-pyrimidin-1-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164237777
• PubChem CID: 3708953

CALCULATED PROPERTIES

• Acid pKa: 9.70133
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8081917
• LogD (pH = 7.4): 1.8060789
• Log P: 1.8082187
• Molar Refractivity: 125.1468 cm^3
• Polarizability: 49.529053 Å^3
• Polar Surface Area: 132.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds