prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C11H16F3N3O3 — CID 59108545

IUPACprop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14/h2,8,15H,1,3-7H2,(H,16,18)/t8-/m0/s1
InChIKeyYAEYYCIQFIJPPS-QMMMGPOBSA-N
MW295.26 g/mol
LogP0.26
Rot. Bonds4

About prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 59108545) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID59108545
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Nameprop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H16F3N3O3/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14/h2,8,15H,1,3-7H2,(H,16,18)/t8-/m0/s1
InChIKeyYAEYYCIQFIJPPS-QMMMGPOBSA-N
XLogP0.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 59108545) is prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C=CCOC(=O)N1CCNC[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is YAEYYCIQFIJPPS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-2-5-20-10(19)17-4-3-15-6-8(17)9(18)16-7-11(12,13)14/h2,8,15H,1,3-7H2,(H,16,18)/t8-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 59108545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).