1,1-diethyl (2,2,4,4-2H4)cyclobutane-1,1-dicarboxylate

• ChemBase ID: 167332
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1(CCC1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCC1)C(=O)OCC
• InChI: InChI=1S/C10H16O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h3-7H2,1-2H3
• InChIKey: JPNJEJSZSMXWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl (2,2,4,4-^2H₄)cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diethyl (2,2,4,4-^2H₄)cyclobutane-1,1-dicarboxylate
• Synonyms: 1,1-Cyclobutanedicarboxylic-d4 Acid 1,1-Diethyl Ester; NSC 9017-d4; Diethyl 1,1-Cyclobutanedicarboxylate-d4

Database IDs

• PubChem SID: 162261465
• PubChem CID: 71316051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7541301
• LogD (pH = 7.4): 1.7541301
• Log P: 1.7541301
• Molar Refractivity: 49.8975 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - D444172

Intermediate in the production of labelled Carboplatin

REFERENCES

• Miyadera, A., et al.: Chem. Pharm. Bull., 48, 563 (2000)
• Tavares, F., et al.: J. Med. Chem., 47, 5057 (2000)
• Sun, D., et al.: Bioorg. Med. Chem. Lett., 19, 1522 (2000)