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

C13H21F3N3O4+ — CID 8561420

IUPACethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](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)/p+1/t9-/m1/s1
InChIKeyCOQHRMXTASNHOA-SECBINFHSA-O
MW340.32 g/mol
LogP-0.77
Rot. Bonds5

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

ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate (PubChem CID 8561420) has the molecular formula C13H21F3N3O4+ and a molecular weight of 340.32 g/mol. Its IUPAC name is ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate
PubChem CID8561420
Molecular FormulaC13H21F3N3O4+
Molecular Weight340.32 g/mol
Exact Mass340.15
IUPAC Nameethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](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)/p+1/t9-/m1/s1
InChIKeyCOQHRMXTASNHOA-SECBINFHSA-O
XLogP-0.77
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate (CID 8561420) is ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](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]piperidin-1-ium-3-carboxylate?
The InChIKey is COQHRMXTASNHOA-SECBINFHSA-O. 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)/p+1/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate has a molecular weight of 340.32 g/mol, XLogP of -0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 8561420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).