tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

C17H26F3N3O4 — CID 142189518

IUPACtert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H26F3N3O4/c1-5-6-7-13(24)23-9-8-22(15(26)27-16(2,3)4)10-12(23)14(25)21-11-17(18,19)20/h5,12H,1,6-11H2,2-4H3,(H,21,25)/t12-/m0/s1
InChIKeyXNWQDMSXMALDCR-LBPRGKRZSA-N
MW393.41 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate

tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 142189518) has the molecular formula C17H26F3N3O4 and a molecular weight of 393.41 g/mol. Its IUPAC name is tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID142189518
Molecular FormulaC17H26F3N3O4
Molecular Weight393.41 g/mol
Exact Mass393.19
IUPAC Nametert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESC=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C17H26F3N3O4/c1-5-6-7-13(24)23-9-8-22(15(26)27-16(2,3)4)10-12(23)14(25)21-11-17(18,19)20/h5,12H,1,6-11H2,2-4H3,(H,21,25)/t12-/m0/s1
InChIKeyXNWQDMSXMALDCR-LBPRGKRZSA-N
XLogP2.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.08
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-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 142189518) is tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is C=CCCC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is XNWQDMSXMALDCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26F3N3O4/c1-5-6-7-13(24)23-9-8-22(15(26)27-16(2,3)4)10-12(23)14(25)21-11-17(18,19)20/h5,12H,1,6-11H2,2-4H3,(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-pent-4-enoyl-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 142189518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).