ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate

C9H12F3NO3 — CID 135039281

IUPACethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C[C@H](C(F)(F)F)N1
InChIInChI=1S/C9H12F3NO3/c1-2-16-8(15)6-3-5(14)4-7(13-6)9(10,11)12/h6-7,13H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyKZJZGFMPILEHTC-NKWVEPMBSA-N
MW239.19 g/mol
LogP0.80
Rot. Bonds2

About ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate

ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate (PubChem CID 135039281) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate
PubChem CID135039281
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nameethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)C[C@H](C(F)(F)F)N1
InChIInChI=1S/C9H12F3NO3/c1-2-16-8(15)6-3-5(14)4-7(13-6)9(10,11)12/h6-7,13H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyKZJZGFMPILEHTC-NKWVEPMBSA-N
XLogP0.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-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 (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate (CID 135039281) is ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1CC(=O)C[C@H](C(F)(F)F)N1.
What is the InChIKey of ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate?
The InChIKey is KZJZGFMPILEHTC-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-2-16-8(15)6-3-5(14)4-7(13-6)9(10,11)12/h6-7,13H,2-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate?
ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-4-oxo-6-(trifluoromethyl)piperidine-2-carboxylate is sourced from PubChem (CID 135039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).