[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C15H20F3N3O5 — CID 27112355

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C15H20F3N3O5/c1-9-6-11(10(2)21(9)8-15(16,17)18)13(23)26-7-12(22)20-14(24)19-4-5-25-3/h6H,4-5,7-8H2,1-3H3,(H2,19,20,22,24)
InChIKeyKSDBCJMGDOZJPR-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.30
Rot. Bonds7

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 27112355) has the molecular formula C15H20F3N3O5 and a molecular weight of 379.34 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID27112355
Molecular FormulaC15H20F3N3O5
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C15H20F3N3O5/c1-9-6-11(10(2)21(9)8-15(16,17)18)13(23)26-7-12(22)20-14(24)19-4-5-25-3/h6H,4-5,7-8H2,1-3H3,(H2,19,20,22,24)
InChIKeyKSDBCJMGDOZJPR-UHFFFAOYSA-N
XLogP1.30
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640656
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112401
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112183
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2485089
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-benzylbenzoate
CID 2651243
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 16522270
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33126295
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533443
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18078193

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 27112355) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is COCCNC(=O)NC(=O)COC(=O)c1cc(C)n(CC(F)(F)F)c1C.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is KSDBCJMGDOZJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O5/c1-9-6-11(10(2)21(9)8-15(16,17)18)13(23)26-7-12(22)20-14(24)19-4-5-25-3/h6H,4-5,7-8H2,1-3H3,(H2,19,20,22,24).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 379.34 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 27112355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).