(4-oxo-1-adamantyl) 2-fluoropropanoate

C13H17FO3 — CID 58225964

IUPAC(4-oxo-1-adamantyl) 2-fluoropropanoate
SMILESCC(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C13H17FO3/c1-7(14)12(16)17-13-4-8-2-9(5-13)11(15)10(3-8)6-13/h7-10H,2-6H2,1H3
InChIKeySDBIEINBWPLTNE-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.04
Rot. Bonds2

About (4-oxo-1-adamantyl) 2-fluoropropanoate

(4-oxo-1-adamantyl) 2-fluoropropanoate (PubChem CID 58225964) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-fluoropropanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-fluoropropanoate
PubChem CID58225964
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name(4-oxo-1-adamantyl) 2-fluoropropanoate
SMILESCC(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C13H17FO3/c1-7(14)12(16)17-13-4-8-2-9(5-13)11(15)10(3-8)6-13/h7-10H,2-6H2,1H3
InChIKeySDBIEINBWPLTNE-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-fluoropropanoate?
The IUPAC name of (4-oxo-1-adamantyl) 2-fluoropropanoate (CID 58225964) is (4-oxo-1-adamantyl) 2-fluoropropanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-fluoropropanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-fluoropropanoate is CC(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-fluoropropanoate?
The InChIKey is SDBIEINBWPLTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-7(14)12(16)17-13-4-8-2-9(5-13)11(15)10(3-8)6-13/h7-10H,2-6H2,1H3.
What are the key properties of (4-oxo-1-adamantyl) 2-fluoropropanoate?
(4-oxo-1-adamantyl) 2-fluoropropanoate has a molecular weight of 240.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-fluoropropanoate is sourced from PubChem (CID 58225964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).