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

C15H24F3N3O3 — CID 101340092

IUPACtert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H24F3N3O3/c1-5-6-20-7-8-21(13(23)24-14(2,3)4)9-11(20)12(22)19-10-15(16,17)18/h5,11H,1,6-10H2,2-4H3,(H,19,22)/t11-/m0/s1
InChIKeyFESVBNJBINCIGY-NSHDSACASA-N
MW351.37 g/mol
LogP1.77
Rot. Bonds4

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

tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 101340092) has the molecular formula C15H24F3N3O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID101340092
Molecular FormulaC15H24F3N3O3
Molecular Weight351.37 g/mol
Exact Mass351.18
IUPAC Nametert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H24F3N3O3/c1-5-6-20-7-8-21(13(23)24-14(2,3)4)9-11(20)12(22)19-10-15(16,17)18/h5,11H,1,6-10H2,2-4H3,(H,19,22)/t11-/m0/s1
InChIKeyFESVBNJBINCIGY-NSHDSACASA-N
XLogP1.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 101340092) is tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C=CCN1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is FESVBNJBINCIGY-NSHDSACASA-N. The full InChI is InChI=1S/C15H24F3N3O3/c1-5-6-20-7-8-21(13(23)24-14(2,3)4)9-11(20)12(22)19-10-15(16,17)18/h5,11H,1,6-10H2,2-4H3,(H,19,22)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-prop-2-enyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 101340092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).