tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate

C13H21F3N2O2 — CID 170321772

IUPACtert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-5-6-17-7-8-18(9-10(17)13(14,15)16)11(19)20-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyAQJJEZCQOKRMAB-JTQLQIEISA-N
MW294.32 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170321772) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170321772
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Nametert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H21F3N2O2/c1-5-6-17-7-8-18(9-10(17)13(14,15)16)11(19)20-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyAQJJEZCQOKRMAB-JTQLQIEISA-N
XLogP2.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170321772) is tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate is C=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is AQJJEZCQOKRMAB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-5-6-17-7-8-18(9-10(17)13(14,15)16)11(19)20-12(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 294.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-prop-2-enyl-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170321772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).