(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate

C17H24F2O4 — CID 58225767

IUPAC(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate
SMILESCC(COC(=O)C(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-9(8-22-16(21)14(18)19)15(20)23-17(2)12-4-10-3-11(6-12)7-13(17)5-10/h9-14H,3-8H2,1-2H3
InChIKeyGXQMFVBXKZKNNG-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.19
Rot. Bonds5

About (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate

(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate (PubChem CID 58225767) has the molecular formula C17H24F2O4 and a molecular weight of 330.37 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate
PubChem CID58225767
Molecular FormulaC17H24F2O4
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate
SMILESCC(COC(=O)C(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24F2O4/c1-9(8-22-16(21)14(18)19)15(20)23-17(2)12-4-10-3-11(6-12)7-13(17)5-10/h9-14H,3-8H2,1-2H3
InChIKeyGXQMFVBXKZKNNG-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate (CID 58225767) is (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate is CC(COC(=O)C(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate?
The InChIKey is GXQMFVBXKZKNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O4/c1-9(8-22-16(21)14(18)19)15(20)23-17(2)12-4-10-3-11(6-12)7-13(17)5-10/h9-14H,3-8H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate?
(2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate has a molecular weight of 330.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate is sourced from PubChem (CID 58225767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).