ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

C18H22ClN3O4 — CID 3373929

IUPACethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C18H22ClN3O4/c1-3-26-18(25)21-8-6-20(7-9-21)15-11-16(23)22(17(15)24)13-5-4-12(2)14(19)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyIHLMNLGKVKRBRC-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.05
Rot. Bonds3

About ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 3373929) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID3373929
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Nameethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C18H22ClN3O4/c1-3-26-18(25)21-8-6-20(7-9-21)15-11-16(23)22(17(15)24)13-5-4-12(2)14(19)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyIHLMNLGKVKRBRC-UHFFFAOYSA-N
XLogP2.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7214791
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 51859546
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
1-[(3S)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1282167
1-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 1282166
ethyl 1-[1-(3,4-difluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17035917
ethyl 1-[(3S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29158058
(3S)-1-(3,4-dichlorophenyl)-3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 683224
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 3373929) is ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is IHLMNLGKVKRBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-3-26-18(25)21-8-6-20(7-9-21)15-11-16(23)22(17(15)24)13-5-4-12(2)14(19)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3373929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).