[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate

C17H25FO4 — CID 59602313

IUPAC[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25FO4/c1-16(2,18)15(20)21-9-14(19)22-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3
InChIKeyXAJCFDSQEJZGFB-UHFFFAOYSA-N
MW312.38 g/mol
LogP3.04
Rot. Bonds5

About [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate

[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate (PubChem CID 59602313) has the molecular formula C17H25FO4 and a molecular weight of 312.38 g/mol. Its IUPAC name is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate
PubChem CID59602313
Molecular FormulaC17H25FO4
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H25FO4/c1-16(2,18)15(20)21-9-14(19)22-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3
InChIKeyXAJCFDSQEJZGFB-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-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate?
The IUPAC name of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate (CID 59602313) is [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate.
What is the SMILES notation for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate?
The canonical SMILES for [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OCC(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate?
The InChIKey is XAJCFDSQEJZGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO4/c1-16(2,18)15(20)21-9-14(19)22-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h11-13H,3-10H2,1-2H3.
What are the key properties of [2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate?
[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate 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-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 59602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).