ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate

C20H22F3NO5 — CID 59589011

IUPACethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
SMILESCCOC(=O)CCC(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C20H22F3NO5/c1-2-28-17(26)6-4-15(25)13-3-5-16-14(11-13)12-19(29-16)7-9-24(10-8-19)18(27)20(21,22)23/h3,5,11H,2,4,6-10,12H2,1H3
InChIKeyQFZLZVFLYZKVSG-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.07
Rot. Bonds5

About ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate

ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate (PubChem CID 59589011) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
PubChem CID59589011
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
SMILESCCOC(=O)CCC(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C20H22F3NO5/c1-2-28-17(26)6-4-15(25)13-3-5-16-14(11-13)12-19(29-16)7-9-24(10-8-19)18(27)20(21,22)23/h3,5,11H,2,4,6-10,12H2,1H3
InChIKeyQFZLZVFLYZKVSG-UHFFFAOYSA-N
XLogP3.07
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate with MolForge

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Related Compounds

4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]butanoic acid
CID 59589016
1-(4-chlorophenyl)-4-(6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108734581
1-(5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108739931
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 108735305
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
3-amino-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-1-one
CID 117312423
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
1'-butanoyl-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734528
ethyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoate
CID 91173262
1-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 108734838
1-(6-chloro-5,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 108735417
1-(6-chloro-7-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The IUPAC name of ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate (CID 59589011) is ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate is CCOC(=O)CCC(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2.
What is the InChIKey of ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The InChIKey is QFZLZVFLYZKVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-2-28-17(26)6-4-15(25)13-3-5-16-14(11-13)12-19(29-16)7-9-24(10-8-19)18(27)20(21,22)23/h3,5,11H,2,4,6-10,12H2,1H3.
What are the key properties of ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate has a molecular weight of 413.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate is sourced from PubChem (CID 59589011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).