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

C17H20IN3O4 — CID 2877440

IUPACethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C17H20IN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyXAIPWAKVVBHZRW-UHFFFAOYSA-N
MW457.27 g/mol
LogP1.70
Rot. Bonds3

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

ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 2877440) has the molecular formula C17H20IN3O4 and a molecular weight of 457.27 g/mol. Its IUPAC name is ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID2877440
Molecular FormulaC17H20IN3O4
Molecular Weight457.27 g/mol
Exact Mass457.05
IUPAC Nameethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)CC1
InChIInChI=1S/C17H20IN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyXAIPWAKVVBHZRW-UHFFFAOYSA-N
XLogP1.70
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7214791
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
(3R)-3-(4-ethylpiperazin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1091128
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 51859546
3-(4-hydroxypiperidin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 2882408
(3R)-3-(4-hydroxypiperidin-1-yl)-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1242406
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7456166
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 2877440) is ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(I)cc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is XAIPWAKVVBHZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 457.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2877440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).