tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C21H30F3N3O2 — CID 69411027

IUPACtert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C(F)(F)F)c2CN2CCCC2)CC1
InChIInChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-13-11-26(12-14-27)18-8-6-7-17(21(22,23)24)16(18)15-25-9-4-5-10-25/h6-8H,4-5,9-15H2,1-3H3
InChIKeyPIIZYEJUIPSAFH-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 69411027) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID69411027
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(C(F)(F)F)c2CN2CCCC2)CC1
InChIInChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-13-11-26(12-14-27)18-8-6-7-17(21(22,23)24)16(18)15-25-9-4-5-10-25/h6-8H,4-5,9-15H2,1-3H3
InChIKeyPIIZYEJUIPSAFH-UHFFFAOYSA-N
XLogP4.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]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 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 69411027) is tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(C(F)(F)F)c2CN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is PIIZYEJUIPSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c1-20(2,3)29-19(28)27-13-11-26(12-14-27)18-8-6-7-17(21(22,23)24)16(18)15-25-9-4-5-10-25/h6-8H,4-5,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69411027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).