4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate

C16H24F3N3O5 — CID 59108745

IUPAC4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C16H24F3N3O5/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19/h5,11H,1,6-10H2,2-4H3,(H,20,23)/t11-/m0/s1
InChIKeyZUIFESNBJWHHMT-NSHDSACASA-N
MW395.38 g/mol
LogP1.91
Rot. Bonds4

About 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate (PubChem CID 59108745) has the molecular formula C16H24F3N3O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate
PubChem CID59108745
Molecular FormulaC16H24F3N3O5
Molecular Weight395.38 g/mol
Exact Mass395.17
IUPAC Name4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C16H24F3N3O5/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19/h5,11H,1,6-10H2,2-4H3,(H,20,23)/t11-/m0/s1
InChIKeyZUIFESNBJWHHMT-NSHDSACASA-N
XLogP1.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate (CID 59108745) is 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate is C=CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate?
The InChIKey is ZUIFESNBJWHHMT-NSHDSACASA-N. The full InChI is InChI=1S/C16H24F3N3O5/c1-5-8-26-14(25)22-7-6-21(13(24)27-15(2,3)4)9-11(22)12(23)20-10-16(17,18)19/h5,11H,1,6-10H2,2-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate has a molecular weight of 395.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(2,2,2-trifluoroethylcarbamoyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 59108745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).