tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C15H25F3N2O3 — CID 67597500

IUPACtert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCCCC[C@H]1CN(CC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O3/c1-5-6-7-11-8-19(10-15(16,17)18)12(21)9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKKTXZONAGHDCJN-NSHDSACASA-N
MW338.37 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 67597500) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID67597500
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Nametert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCCCC[C@H]1CN(CC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O3/c1-5-6-7-11-8-19(10-15(16,17)18)12(21)9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyKKTXZONAGHDCJN-NSHDSACASA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 67597500) is tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CCCC[C@H]1CN(CC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is KKTXZONAGHDCJN-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-5-6-7-11-8-19(10-15(16,17)18)12(21)9-20(11)13(22)23-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 67597500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).