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

C16H23F3N2O3 — CID 46640656

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)C(C)C)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H23F3N2O3/c1-9(2)11(4)20-14(22)7-24-15(23)13-6-10(3)21(12(13)5)8-16(17,18)19/h6,9,11H,7-8H2,1-5H3,(H,20,22)
InChIKeyXRJTYTMZLFINST-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.98
Rot. Bonds6

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

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 46640656) has the molecular formula C16H23F3N2O3 and a molecular weight of 348.37 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID46640656
Molecular FormulaC16H23F3N2O3
Molecular Weight348.37 g/mol
Exact Mass348.17
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC(C)C(C)C)c(C)n1CC(F)(F)F
InChIInChI=1S/C16H23F3N2O3/c1-9(2)11(4)20-14(22)7-24-15(23)13-6-10(3)21(12(13)5)8-16(17,18)19/h6,9,11H,7-8H2,1-5H3,(H,20,22)
InChIKeyXRJTYTMZLFINST-UHFFFAOYSA-N
XLogP2.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112355
[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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55403360
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 46640656) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NC(C)C(C)C)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is XRJTYTMZLFINST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3/c1-9(2)11(4)20-14(22)7-24-15(23)13-6-10(3)21(12(13)5)8-16(17,18)19/h6,9,11H,7-8H2,1-5H3,(H,20,22).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).