ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate

C22H26FN3O5 — CID 41399314

IUPACethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C22H26FN3O5/c1-4-30-22(29)25-11-9-24(10-12-25)20(27)14-31-21(28)19-13-15(2)26(16(19)3)18-7-5-17(23)6-8-18/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyQUPBFOCTSCJEDD-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.69
Rot. Bonds5

About ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 41399314) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID41399314
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Nameethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1
InChIInChI=1S/C22H26FN3O5/c1-4-30-22(29)25-11-9-24(10-12-25)20(27)14-31-21(28)19-13-15(2)26(16(19)3)18-7-5-17(23)6-8-18/h5-8,13H,4,9-12,14H2,1-3H3
InChIKeyQUPBFOCTSCJEDD-UHFFFAOYSA-N
XLogP2.69
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 27997902
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2385297
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 7274950
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 27236301
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2365840
(2-morpholin-4-yl-2-oxoethyl) 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
CID 40572132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate (CID 41399314) is ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)CC1.
What is the InChIKey of ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is QUPBFOCTSCJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-4-30-22(29)25-11-9-24(10-12-25)20(27)14-31-21(28)19-13-15(2)26(16(19)3)18-7-5-17(23)6-8-18/h5-8,13H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 2.69, 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-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 41399314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).