4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid

C21H31F3O6 — CID 20751087

IUPAC4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
SMILESCCOC(=O)C(C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O6/c1-7-29-17(26)15(20(6,18(27)28)21(22,23)24)14-10(2)12-8-11(14)9-13(12)16(25)30-19(3,4)5/h10-15H,7-9H2,1-6H3,(H,27,28)
InChIKeyXOYVYYVRHHKXRU-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.07
Rot. Bonds6

About 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid

4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid (PubChem CID 20751087) has the molecular formula C21H31F3O6 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
PubChem CID20751087
Molecular FormulaC21H31F3O6
Molecular Weight436.47 g/mol
Exact Mass436.21
IUPAC Name4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid
SMILESCCOC(=O)C(C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C21H31F3O6/c1-7-29-17(26)15(20(6,18(27)28)21(22,23)24)14-10(2)12-8-11(14)9-13(12)16(25)30-19(3,4)5/h10-15H,7-9H2,1-6H3,(H,27,28)
InChIKeyXOYVYYVRHHKXRU-UHFFFAOYSA-N
XLogP4.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid?
The IUPAC name of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid (CID 20751087) is 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid is CCOC(=O)C(C1C2CC(C(=O)OC(C)(C)C)C(C2)C1C)C(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid?
The InChIKey is XOYVYYVRHHKXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O6/c1-7-29-17(26)15(20(6,18(27)28)21(22,23)24)14-10(2)12-8-11(14)9-13(12)16(25)30-19(3,4)5/h10-15H,7-9H2,1-6H3,(H,27,28).
What are the key properties of 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid?
4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid has a molecular weight of 436.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methyl-3-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-4-oxo-2-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 20751087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).