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

C12H20F3N3O3 — CID 11266918

IUPACtert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-5-4-16-8(6-18)9(19)17-7-12(13,14)15/h8,16H,4-7H2,1-3H3,(H,17,19)/t8-/m0/s1
InChIKeyBDZVMARPQLXNIY-QMMMGPOBSA-N
MW311.30 g/mol
LogP0.87
Rot. Bonds2

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

tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 11266918) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
PubChem CID11266918
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Nametert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-5-4-16-8(6-18)9(19)17-7-12(13,14)15/h8,16H,4-7H2,1-3H3,(H,17,19)/t8-/m0/s1
InChIKeyBDZVMARPQLXNIY-QMMMGPOBSA-N
XLogP0.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 11266918) is tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is BDZVMARPQLXNIY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-11(2,3)21-10(20)18-5-4-16-8(6-18)9(19)17-7-12(13,14)15/h8,16H,4-7H2,1-3H3,(H,17,19)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 11266918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).