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

C13H21F3N2O3 — CID 78787343

IUPACethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-21-12(20)10-4-6-18(7-5-10)9(2)11(19)17-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyBVJJXLZGCLXTJV-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds5

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

ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate (PubChem CID 78787343) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
PubChem CID78787343
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Nameethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C)C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-21-12(20)10-4-6-18(7-5-10)9(2)11(19)17-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19)
InChIKeyBVJJXLZGCLXTJV-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-(trifluoroacetamido)piperidine-4-carboxylate
CID 122163266
rac-methyl (3R,4R)-3-(trifluoroacetamido)piperidine-4-carboxylate
CID 165677235
Ethyl 4-(((1-isopropylpiperidin-4-yl)methyl)amino)-4-oxobutanoate
CID 45558420
FC(C(=O)NC1Cnccc1C(=O)OC)(F)F
CID 122702825
Methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]-pyrrolidine-3-carboxylate
CID 131749569
methyl 1-[4-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-4-oxobutyl]-2-(trifluoromethyl)piperidine-4-carboxylate
CID 146429203
Acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
CID 162337573
Methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
CID 162622729
butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate
CID 175530331
butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate
CID 175892711
1-ethyl-N-[2-oxo-2-(2,2,2-trifluoroethoxymethylamino)ethyl]piperidine-4-carboxamide
CID 175976842
Methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate
CID 8754720

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate (CID 78787343) is ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C)C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate?
The InChIKey is BVJJXLZGCLXTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-21-12(20)10-4-6-18(7-5-10)9(2)11(19)17-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,19).
What are the key properties of ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate?
ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 78787343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).