ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

C21H28N4O5 — CID 7214791

IUPACethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C21H28N4O5/c1-2-30-21(28)24-9-7-23(8-10-24)18-15-19(26)25(20(18)27)17-5-3-16(4-6-17)22-11-13-29-14-12-22/h3-6,18H,2,7-15H2,1H3/t18-/m0/s1
InChIKeyIAMCCTSFPFHJNV-SFHVURJKSA-N
MW416.48 g/mol
LogP0.93
Rot. Bonds4

About ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 7214791) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID7214791
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nameethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1
InChIInChI=1S/C21H28N4O5/c1-2-30-21(28)24-9-7-23(8-10-24)18-15-19(26)25(20(18)27)17-5-3-16(4-6-17)22-11-13-29-14-12-22/h3-6,18H,2,7-15H2,1H3/t18-/m0/s1
InChIKeyIAMCCTSFPFHJNV-SFHVURJKSA-N
XLogP0.93
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 51859546
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
[4-[(3R)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 1376662
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7456166
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
1-(4-methoxyphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2732615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 7214791) is ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CC(=O)N(c3ccc(N4CCOCC4)cc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IAMCCTSFPFHJNV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-2-30-21(28)24-9-7-23(8-10-24)18-15-19(26)25(20(18)27)17-5-3-16(4-6-17)22-11-13-29-14-12-22/h3-6,18H,2,7-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 7214791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).