ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate

C12H19F3N2O3 — CID 81339168

IUPACethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-4-3-5-17(6-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyKBEOTEPEOOIHRK-VIFPVBQESA-N
MW296.29 g/mol
LogP0.94
Rot. Bonds5

About ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate (PubChem CID 81339168) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate
PubChem CID81339168
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nameethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-4-3-5-17(6-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyKBEOTEPEOOIHRK-VIFPVBQESA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate (CID 81339168) is ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)NCC(F)(F)F)C1.
What is the InChIKey of ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate?
The InChIKey is KBEOTEPEOOIHRK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-20-11(19)9-4-3-5-17(6-9)7-10(18)16-8-12(13,14)15/h9H,2-8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 81339168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).