ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate

C13H20F3N3O4 — CID 8561421

IUPACethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O4/c1-2-23-11(21)9-4-3-5-19(6-9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m1/s1
InChIKeyCOQHRMXTASNHOA-SECBINFHSA-N
MW339.31 g/mol
LogP0.65
Rot. Bonds5

About ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate (PubChem CID 8561421) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate
PubChem CID8561421
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Nameethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)NC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O4/c1-2-23-11(21)9-4-3-5-19(6-9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m1/s1
InChIKeyCOQHRMXTASNHOA-SECBINFHSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate (CID 8561421) is ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)NC(=O)NCC(F)(F)F)C1.
What is the InChIKey of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate?
The InChIKey is COQHRMXTASNHOA-SECBINFHSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-2-23-11(21)9-4-3-5-19(6-9)7-10(20)18-12(22)17-8-13(14,15)16/h9H,2-8H2,1H3,(H2,17,18,20,22)/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8561421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).