ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C24H24N2O7S — CID 108691915

IUPACethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccs2)CC1
InChIInChI=1S/C24H24N2O7S/c1-2-31-24(30)25-9-7-15(8-10-25)26-20(18-4-3-11-34-18)19(22(28)23(26)29)21(27)14-5-6-16-17(12-14)33-13-32-16/h3-6,11-12,15,20,27H,2,7-10,13H2,1H3/b21-19-
InChIKeyDRWIYKUQEPBVHC-VZCXRCSSSA-N
MW484.53 g/mol
LogP3.52
Rot. Bonds4

About ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108691915) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108691915
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Nameethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccs2)CC1
InChIInChI=1S/C24H24N2O7S/c1-2-31-24(30)25-9-7-15(8-10-25)26-20(18-4-3-11-34-18)19(22(28)23(26)29)21(27)14-5-6-16-17(12-14)33-13-32-16/h3-6,11-12,15,20,27H,2,7-10,13H2,1H3/b21-19-
InChIKeyDRWIYKUQEPBVHC-VZCXRCSSSA-N
XLogP3.52
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691914
ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691895
ethyl 4-[(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691908
ethyl 4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691893
ethyl 4-[(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691926
ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691886
ethyl 4-[(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691909
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622429
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587989
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623125
ethyl 4-[(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692275
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108691915) is ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DRWIYKUQEPBVHC-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-2-31-24(30)25-9-7-15(8-10-25)26-20(18-4-3-11-34-18)19(22(28)23(26)29)21(27)14-5-6-16-17(12-14)33-13-32-16/h3-6,11-12,15,20,27H,2,7-10,13H2,1H3/b21-19-.
What are the key properties of ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).