[2,5-dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 798364
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: [C@@H]1(C([C@@H]1C=C(C)C)(C)C)C(=O)OCN1C(=O)N(CC1=O)CC#C
• Canonical SMILES: C#CCN1CC(=O)N(C1=O)COC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
• InChI: InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3/t12-,14+/m1/s1
• InChIKey: VPRAQYXPZIFIOH-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,5-dioxo-3-(prop-2-yn-1-yl)imidazolidin-1-yl]methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: (1R)-trans-imiprothrin
• Synonyms: 2,5-dioxo-3-prop-2-ynylimidazolidin-1-ylmethyl (1r,3r)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate

Database IDs

• CAS Number: 72963-72-5

CALCULATED PROPERTIES

• Acid pKa: 12.945011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5107975
• LogD (pH = 7.4): 1.5107963
• Log P: 1.5107975
• Molar Refractivity: 84.2451 cm^3
• Polarizability: 32.476967 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%