ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate

C20H25N3O6 — CID 29127383

IUPACethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C20H25N3O6/c1-3-29-20(27)19(26)22-10-8-21(9-11-22)18(25)14-12-17(24)23(13-14)15-4-6-16(28-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3/t14-/m0/s1
InChIKeyOZKVMTOKSGADDZ-AWEZNQCLSA-N
MW403.44 g/mol
LogP0.28
Rot. Bonds4

About ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 29127383) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
PubChem CID29127383
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Nameethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1
InChIInChI=1S/C20H25N3O6/c1-3-29-20(27)19(26)22-10-8-21(9-11-22)18(25)14-12-17(24)23(13-14)15-4-6-16(28-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3/t14-/m0/s1
InChIKeyOZKVMTOKSGADDZ-AWEZNQCLSA-N
XLogP0.28
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate with MolForge

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Related Compounds

1-(4-methoxyphenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42650428
ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232
1-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 42534317
1-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6494501
4-[4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 75392272
(4S)-1-(4-methoxyphenyl)-4-[4-(3-methylbut-2-enoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29134485
(4S)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40822839
1-(4-methoxyphenyl)-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 55567255
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
1-(4-methoxyphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119563790
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 17309359
4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 121059780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate (CID 29127383) is ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1.
What is the InChIKey of ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is OZKVMTOKSGADDZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-3-29-20(27)19(26)22-10-8-21(9-11-22)18(25)14-12-17(24)23(13-14)15-4-6-16(28-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 403.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 29127383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).