tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C12H19F3N2O3 — CID 130451818

IUPACtert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-5-16(10(19)20-11(2,3)4)6-9(18)17(8)7-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyWNKIXVMPDVANGD-MRVPVSSYSA-N
MW296.29 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 130451818) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID130451818
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Nametert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-8-5-16(10(19)20-11(2,3)4)6-9(18)17(8)7-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyWNKIXVMPDVANGD-MRVPVSSYSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
CID 78357991
tert-butyl (2R)-2-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 178103425
tert-butyl (2S)-2-methyl-4-propanoylpiperazine-1-carboxylate
CID 95777634
tert-Butyl 4-ethyl-3-oxopiperazine-1-carboxylate
CID 18783917
Tert-butyl 4-[2-[acetyl(methyl)amino]acetyl]-2,3,5-trimethylpiperazine-1-carboxylate
CID 132310076
(3S)-1-(tert-Butoxycarbonyl)-3beta-(2,2,2-trifluoroethylcarbamoyl)piperazine
CID 11266918
Tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 16748694
Tert-butyl 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 18752974
Tert-butyl 4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 20294522
tert-butyl (2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 20610855
Tert-butyl 3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 21578233
Tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 22507591

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 130451818) is tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1CC(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is WNKIXVMPDVANGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-5-16(10(19)20-11(2,3)4)6-9(18)17(8)7-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 130451818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).