ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

C20H24N2O7 — CID 110581425

IUPACethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)CC1
InChIInChI=1S/C20H24N2O7/c1-4-29-20(26)21-9-7-13(8-10-21)22-18(24)16(17(23)19(22)25)12-5-6-14(27-2)15(11-12)28-3/h5-6,11,13,23H,4,7-10H2,1-3H3
InChIKeyDEKUAVCFRNMNNC-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 110581425) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
PubChem CID110581425
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Nameethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)CC1
InChIInChI=1S/C20H24N2O7/c1-4-29-20(26)21-9-7-13(8-10-21)22-18(24)16(17(23)19(22)25)12-5-6-14(27-2)15(11-12)28-3/h5-6,11,13,23H,4,7-10H2,1-3H3
InChIKeyDEKUAVCFRNMNNC-UHFFFAOYSA-N
XLogP1.96
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-(3,4-dimethoxyphenyl)-4-hydroxypyrrole-2,5-dione
CID 110581459
ethyl 4-[3-(2,4-dichlorophenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110581690
ethyl 4-[3-(3-methoxyanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]piperidine-1-carboxylate
CID 110594032
ethyl 4-[3-(4-ethylpiperazin-1-yl)-4-(4-methylphenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110571712
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110580638
1-cyclooctyl-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564327
ethyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110543056
ethyl 4-[3-(2,4-dimethylphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577937
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003652
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 42291938
ethyl 4-[3-(2,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110577931
ethyl 4-[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 40975774

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate (CID 110581425) is ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(O)=C(c3ccc(OC)c(OC)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is DEKUAVCFRNMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-4-29-20(26)21-9-7-13(8-10-21)22-18(24)16(17(23)19(22)25)12-5-6-14(27-2)15(11-12)28-3/h5-6,11,13,23H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dimethoxyphenyl)-4-hydroxy-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 110581425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).