ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C20H27N3O4 — CID 51859546

IUPACethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C20H27N3O4/c1-5-27-20(26)22-8-6-21(7-9-22)16-12-17(24)23(19(16)25)18-14(3)10-13(2)11-15(18)4/h10-11,16H,5-9,12H2,1-4H3/t16-/m1/s1
InChIKeyDRPFHUYIXNNWCY-MRXNPFEDSA-N
MW373.45 g/mol
LogP2.02
Rot. Bonds3

About ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 51859546) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID51859546
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2=O)CC1
InChIInChI=1S/C20H27N3O4/c1-5-27-20(26)22-8-6-21(7-9-22)16-12-17(24)23(19(16)25)18-14(3)10-13(2)11-15(18)4/h10-11,16H,5-9,12H2,1-4H3/t16-/m1/s1
InChIKeyDRPFHUYIXNNWCY-MRXNPFEDSA-N
XLogP2.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.02
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-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
(3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(2,4,6-trimethylphenyl)pyrrolidine-2,5-dione
CID 51859574
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-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
(3S)-1-(3,5-dimethylphenyl)-3-[4-[(3S)-1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 978676
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2110216
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43826729
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
ethyl 1-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 17190530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 51859546) is ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CC(=O)N(c3c(C)cc(C)cc3C)C2=O)CC1.
What is the InChIKey of ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is DRPFHUYIXNNWCY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-27-20(26)22-8-6-21(7-9-22)16-12-17(24)23(19(16)25)18-14(3)10-13(2)11-15(18)4/h10-11,16H,5-9,12H2,1-4H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-2,5-dioxo-1-(2,4,6-trimethylphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51859546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).