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

C12H18F3N3O4 — CID 8754721

IUPACmethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21)
InChIKeyRODCEZJOJSFJHV-UHFFFAOYSA-N
MW325.29 g/mol
LogP0.26
Rot. Bonds4

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

methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate (PubChem CID 8754721) has the molecular formula C12H18F3N3O4 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate
PubChem CID8754721
Molecular FormulaC12H18F3N3O4
Molecular Weight325.29 g/mol
Exact Mass325.12
IUPAC Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21)
InChIKeyRODCEZJOJSFJHV-UHFFFAOYSA-N
XLogP0.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate (CID 8754721) is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)NC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate?
The InChIKey is RODCEZJOJSFJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21).
What are the key properties of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate?
methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8754721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).