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

C25H29N3O6S — CID 42986756

IUPACethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)CC1
InChIInChI=1S/C25H29N3O6S/c1-3-33-25(32)27-12-10-26(11-13-27)22(30)16-34-24(31)19-15-21(29)28(18-8-6-17(2)7-9-18)23(19)20-5-4-14-35-20/h4-9,14,19,23H,3,10-13,15-16H2,1-2H3
InChIKeyLDYXQHMWPTXDBF-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.99
Rot. Bonds6

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

ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 42986756) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID42986756
Molecular FormulaC25H29N3O6S
Molecular Weight499.59 g/mol
Exact Mass499.18
IUPAC Nameethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)CC1
InChIInChI=1S/C25H29N3O6S/c1-3-33-25(32)27-12-10-26(11-13-27)22(30)16-34-24(31)19-15-21(29)28(18-8-6-17(2)7-9-18)23(19)20-5-4-14-35-20/h4-9,14,19,23H,3,10-13,15-16H2,1-2H3
InChIKeyLDYXQHMWPTXDBF-UHFFFAOYSA-N
XLogP2.99
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 40881921
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141563
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42983927
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 31047795
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42944333
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480
1-(4-methylphenyl)-4-(1-oxo-1,4-thiazinane-4-carbonyl)-5-thiophen-2-ylpyrrolidin-2-one
CID 56571134
ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42970092
3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 55333435

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (CID 42986756) is ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)C2CC(=O)N(c3ccc(C)cc3)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is LDYXQHMWPTXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-3-33-25(32)27-12-10-26(11-13-27)22(30)16-34-24(31)19-15-21(29)28(18-8-6-17(2)7-9-18)23(19)20-5-4-14-35-20/h4-9,14,19,23H,3,10-13,15-16H2,1-2H3.
What are the key properties of ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42986756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).