[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate

C16H23FO4 — CID 58225861

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23FO4/c1-10(17)15(19)20-8-14(18)21-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyQRSXBZXTALMVKW-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.65
Rot. Bonds5

About [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate (PubChem CID 58225861) has the molecular formula C16H23FO4 and a molecular weight of 298.35 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate
PubChem CID58225861
Molecular FormulaC16H23FO4
Molecular Weight298.35 g/mol
Exact Mass298.16
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23FO4/c1-10(17)15(19)20-8-14(18)21-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3
InChIKeyQRSXBZXTALMVKW-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate (CID 58225861) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate is CC(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate?
The InChIKey is QRSXBZXTALMVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO4/c1-10(17)15(19)20-8-14(18)21-9-16-5-11-2-12(6-16)4-13(3-11)7-16/h10-13H,2-9H2,1H3.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate has a molecular weight of 298.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate is sourced from PubChem (CID 58225861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).