[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate

C17H25FO4 — CID 58225830

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H25FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h10-14H,3-9H2,1-2H3
InChIKeyBBJLJBUKTSIHTL-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.04
Rot. Bonds5

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate (PubChem CID 58225830) has the molecular formula C17H25FO4 and a molecular weight of 312.38 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate
PubChem CID58225830
Molecular FormulaC17H25FO4
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H25FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h10-14H,3-9H2,1-2H3
InChIKeyBBJLJBUKTSIHTL-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate (CID 58225830) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate is CCC1(OC(=O)COC(=O)C(C)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate?
The InChIKey is BBJLJBUKTSIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4/c1-3-17(22-15(19)9-21-16(20)10(2)18)13-5-11-4-12(7-13)8-14(17)6-11/h10-14H,3-9H2,1-2H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate has a molecular weight of 312.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate is sourced from PubChem (CID 58225830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).