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

C18H23N3O4 — CID 7246428

IUPACethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)CC1
InChIInChI=1S/C18H23N3O4/c1-3-25-18(24)20-9-7-19(8-10-20)15-12-16(22)21(17(15)23)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3/t15-/m1/s1
InChIKeyXQXGBCNAHDKFEI-OAHLLOKOSA-N
MW345.40 g/mol
LogP1.40
Rot. Bonds3

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

ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 7246428) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID7246428
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)CC1
InChIInChI=1S/C18H23N3O4/c1-3-25-18(24)20-9-7-19(8-10-20)15-12-16(22)21(17(15)23)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3/t15-/m1/s1
InChIKeyXQXGBCNAHDKFEI-OAHLLOKOSA-N
XLogP1.40
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.40
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-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 51859546
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
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
ethyl 1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 6550392
(3S)-1-(3-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1115570
(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1130382
(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1213323
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 7246428) is ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3cccc(C)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is XQXGBCNAHDKFEI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-25-18(24)20-9-7-19(8-10-20)15-12-16(22)21(17(15)23)14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 7246428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).