tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate

C16H23F3N4O2 — CID 126849969

IUPACtert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(CC(F)(F)F)ncn1
InChIInChI=1S/C16H23F3N4O2/c1-11-9-22(14(24)25-15(2,3)4)5-6-23(11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeySMYOVOLURIOTKU-LLVKDONJSA-N
MW360.38 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126849969) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID126849969
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(CC(F)(F)F)ncn1
InChIInChI=1S/C16H23F3N4O2/c1-11-9-22(14(24)25-15(2,3)4)5-6-23(11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeySMYOVOLURIOTKU-LLVKDONJSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]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 (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 126849969) is tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(CC(F)(F)F)ncn1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is SMYOVOLURIOTKU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-11-9-22(14(24)25-15(2,3)4)5-6-23(11)13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 126849969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).