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

C21H24F3NO5 — CID 59589013

IUPACethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C21H24F3NO5/c1-3-29-17(26)10-13(2)18(27)14-4-5-16-15(11-14)12-20(30-16)6-8-25(9-7-20)19(28)21(22,23)24/h4-5,11,13H,3,6-10,12H2,1-2H3
InChIKeyHEHMZUHBSOQULQ-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.32
Rot. Bonds5

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

ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate (PubChem CID 59589013) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
PubChem CID59589013
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Nameethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate
SMILESCCOC(=O)CC(C)C(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2
InChIInChI=1S/C21H24F3NO5/c1-3-29-17(26)10-13(2)18(27)14-4-5-16-15(11-14)12-20(30-16)6-8-25(9-7-20)19(28)21(22,23)24/h4-5,11,13H,3,6-10,12H2,1-2H3
InChIKeyHEHMZUHBSOQULQ-UHFFFAOYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-(Oxan-4-ylmethyl)-5-(trifluoromethyl)spiro[1-benzofuran-2,4'-piperidine]-3-one
CID 156011333
Methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
4-(2-Difluoromethoxy-5-pentanoylphenoxy)piperidine-1-carboxylicAcid tert-Butyl Ester
CID 25179114
Ethyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-methylpiperidine-3-carboxylate
CID 49795825
Tert-butyl 4-[(2-cyclopropyl-5-fluoro-4-methoxycarbonylphenoxy)methyl]piperidine-1-carboxylate
CID 155937281
Tert-butyl 4-[2-(1-benzofuran-5-yl)-3,3-difluoropropyl]piperidine-1-carboxylate
CID 176437809
(5-Acetyl-2-methoxyphenyl)methyl 4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 6734358
1-[2-(2,3-Dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 17418002
1'-[4-Methoxy-3-(trifluoromethyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 16224870
Tert-butyl 4-[4-[2-(2,2,2-trifluoroethoxy)acetyl]phenoxy]piperidine-1-carboxylate
CID 18700075
Tert-butyl 4-[4-[2-(2,2,3,3,3-pentafluoropropoxy)acetyl]phenoxy]piperidine-1-carboxylate
CID 18700128
Ethyl 4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 54288303

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The IUPAC name of ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate (CID 59589013) is ethyl 3-methyl-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 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate is CCOC(=O)CC(C)C(=O)c1ccc2c(c1)CC1(CCN(C(=O)C(F)(F)F)CC1)O2.
What is the InChIKey of ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
The InChIKey is HEHMZUHBSOQULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5/c1-3-29-17(26)10-13(2)18(27)14-4-5-16-15(11-14)12-20(30-16)6-8-25(9-7-20)19(28)21(22,23)24/h4-5,11,13H,3,6-10,12H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate?
ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate has a molecular weight of 427.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-4-[1'-(2,2,2-trifluoroacetyl)spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]butanoate is sourced from PubChem (CID 59589013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).