(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate

C15H20F2O3 — CID 157132443

IUPAC(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
SMILESCC(F)(F)C(=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O3/c1-14(20-13(19)12(18)15(2,16)17)10-4-8-3-9(6-10)7-11(14)5-8/h8-11H,3-7H2,1-2H3
InChIKeyURKZFWNWWYBNOL-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.97
Rot. Bonds3

About (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate

(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate (PubChem CID 157132443) has the molecular formula C15H20F2O3 and a molecular weight of 286.32 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
PubChem CID157132443
Molecular FormulaC15H20F2O3
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
SMILESCC(F)(F)C(=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H20F2O3/c1-14(20-13(19)12(18)15(2,16)17)10-4-8-3-9(6-10)7-11(14)5-8/h8-11H,3-7H2,1-2H3
InChIKeyURKZFWNWWYBNOL-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
(2-methyl-2-adamantyl) 2-fluoroprop-2-enoate
CID 58662880
4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate
CID 89113961
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
CID 126663985
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate (CID 157132443) is (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate is CC(F)(F)C(=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate?
The InChIKey is URKZFWNWWYBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3/c1-14(20-13(19)12(18)15(2,16)17)10-4-8-3-9(6-10)7-11(14)5-8/h8-11H,3-7H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate?
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate has a molecular weight of 286.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate is sourced from PubChem (CID 157132443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).