ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate

C21H27N3O6 — CID 42970092

IUPACethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H27N3O6/c1-3-29-21(28)23-10-8-22(9-11-23)19(26)14-30-20(27)16-12-18(25)24(13-16)17-6-4-15(2)5-7-17/h4-7,16H,3,8-14H2,1-2H3
InChIKeyTWVMFAXUBCXVLW-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.19
Rot. Bonds5

About ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 42970092) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID42970092
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Nameethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1
InChIInChI=1S/C21H27N3O6/c1-3-29-21(28)23-10-8-22(9-11-23)19(26)14-30-20(27)16-12-18(25)24(13-16)17-6-4-15(2)5-7-17/h4-7,16H,3,8-14H2,1-2H3
InChIKeyTWVMFAXUBCXVLW-UHFFFAOYSA-N
XLogP1.19
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871259
[2-(methylcarbamoylamino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524450
ethyl 4-[[2-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 46607746
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
ethyl 4-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7513689
ethyl (3S)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 1241715
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
[2-(4-methylanilino)-2-oxoethyl] (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (CID 42970092) is ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is TWVMFAXUBCXVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-3-29-21(28)23-10-8-22(9-11-23)19(26)14-30-20(27)16-12-18(25)24(13-16)17-6-4-15(2)5-7-17/h4-7,16H,3,8-14H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42970092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).