ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate

C8H13F3N2O2 — CID 86337014

IUPACethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-6(5-13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyDCVNKWXSOICWBP-LURJTMIESA-N
MW226.20 g/mol
LogP0.98
Rot. Bonds1

About ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate

ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 86337014) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID86337014
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Nameethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN[C@H](C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-6(5-13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyDCVNKWXSOICWBP-LURJTMIESA-N
XLogP0.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-(trifluoromethyl)piperazine-1-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 (3S)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 86337014) is ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate is CCOC(=O)N1CCN[C@H](C(F)(F)F)C1.
What is the InChIKey of ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is DCVNKWXSOICWBP-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-2-15-7(14)13-4-3-12-6(5-13)8(9,10)11/h6,12H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate?
ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 226.20 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 86337014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).