[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate

C16H18F3NO5 — CID 11279894

IUPAC[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate
SMILESCCC1(OC(=O)C(F)(F)F)C=CC(=O)C=C1OCC(=O)N1CCCC1
InChIInChI=1S/C16H18F3NO5/c1-2-15(25-14(23)16(17,18)19)6-5-11(21)9-12(15)24-10-13(22)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyMPBXWJNOBZDEKX-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.90
Rot. Bonds5

About [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate

[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate (PubChem CID 11279894) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate
PubChem CID11279894
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate
SMILESCCC1(OC(=O)C(F)(F)F)C=CC(=O)C=C1OCC(=O)N1CCCC1
InChIInChI=1S/C16H18F3NO5/c1-2-15(25-14(23)16(17,18)19)6-5-11(21)9-12(15)24-10-13(22)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyMPBXWJNOBZDEKX-UHFFFAOYSA-N
XLogP1.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(2,6-dimethyl-4-pyrrolidin-1-ylphenoxy)-1-pyrrolidin-1-ylethanone
CID 168515037
2-(2-propoxyphenoxy)-1-pyrrolidin-1-ylethanone
CID 112788345
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 112978566

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate (CID 11279894) is [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate is CCC1(OC(=O)C(F)(F)F)C=CC(=O)C=C1OCC(=O)N1CCCC1.
What is the InChIKey of [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is MPBXWJNOBZDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-2-15(25-14(23)16(17,18)19)6-5-11(21)9-12(15)24-10-13(22)20-7-3-4-8-20/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate?
[1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 361.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)cyclohexa-2,5-dien-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11279894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).