ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate

C12H19F3N2O3 — CID 60641219

IUPACethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-3-5-17(6-4-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyNKQJXKXRZIYBOS-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds5

About ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate

ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate (PubChem CID 60641219) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
PubChem CID60641219
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nameethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-3-5-17(6-4-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyNKQJXKXRZIYBOS-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[N-(tert-butoxycarbonyl)glycyl]piperidine-4-carboxylate
CID 665087
Methyl 1-(2-amino-2-oxoethyl)-4-piperidinecarboxylate
CID 1490557
rac-methyl(3R,4R)-3-(trifluoroacetamido)piperidine-4-carboxylate,cis
CID 165677235
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxamide
CID 29439803
Methyl 4-((2-oxo-2-((2,2,2-trifluoroethyl)amino)acetamido)methyl)piperidine-1-carboxylate
CID 49754869
Ethyl 1-(3,3,3-trifluoropropanoyl)piperidine-4-carboxylate
CID 43423506
FC(C(=O)NC1Cnccc1C(=O)OC)(F)F
CID 122702825
Ethane;ethyl 3,3-difluoropiperidine-4-carboxylate
CID 145203594
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
CID 146429203
2-Methylpropyl 3,3-difluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 168164769
N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]piperidine-4-carboxamide
CID 175976840
1-ethyl-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]piperidine-4-carboxamide
CID 175976842

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate (CID 60641219) is ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate?
The InChIKey is NKQJXKXRZIYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-3-5-17(6-4-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18).
What are the key properties of ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate?
ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 60641219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).