methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate

C13H20F3N3O4 — CID 94498462

IUPACmethyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCCN1CC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-23-11(21)6-9-4-2-3-5-19(9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyUJSINLVBJAPAPY-VIFPVBQESA-N
MW339.31 g/mol
LogP0.79
Rot. Bonds5

About methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate

methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate (PubChem CID 94498462) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate
PubChem CID94498462
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Namemethyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCCN1CC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-23-11(21)6-9-4-2-3-5-19(9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyUJSINLVBJAPAPY-VIFPVBQESA-N
XLogP0.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R)-1-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperidin-2-yl]acetate
CID 52370506
methyl (2S)-4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
CID 57535382
Methyl 4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
CID 68821336
methyl (2R)-4,4-difluoro-2-(morpholine-4-carbonylamino)heptanoate
CID 69719089
Methyl 2-[1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidin-2-yl]acetate
CID 61034904
Methyl 2-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate
CID 72026502
Methyl 2-[1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidin-2-yl]acetate
CID 79260998
Methyl 2-[1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidin-2-yl]acetate
CID 79805341
methyl 2-[(2R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate
CID 94498463
Methyl 2-[1-(2,2,2-trifluoroethylcarbamoyl)piperidin-2-yl]acetate
CID 115977133
methyl (2R)-1-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]piperidine-2-carboxylate
CID 34923470
methyl (2R)-1-[2-(methylcarbamoylamino)-2-oxoethyl]piperidine-2-carboxylate
CID 34923592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate (CID 94498462) is methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate is COC(=O)C[C@@H]1CCCCN1CC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate?
The InChIKey is UJSINLVBJAPAPY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-23-11(21)6-9-4-2-3-5-19(9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate?
methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate has a molecular weight of 339.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-2-yl]acetate is sourced from PubChem (CID 94498462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).