tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate

C17H23F3N2O5S — CID 66649293

IUPACtert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O5S/c1-12-11-21(15(23)27-16(2,3)4)9-10-22(12)28(24,25)14-7-5-13(6-8-14)26-17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyDLAMRZCMTMBFFE-GFCCVEGCSA-N
MW424.44 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 66649293) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID66649293
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Nametert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O5S/c1-12-11-21(15(23)27-16(2,3)4)9-10-22(12)28(24,25)14-7-5-13(6-8-14)26-17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1
InChIKeyDLAMRZCMTMBFFE-GFCCVEGCSA-N
XLogP3.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-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-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate (CID 66649293) is tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is DLAMRZCMTMBFFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23F3N2O5S/c1-12-11-21(15(23)27-16(2,3)4)9-10-22(12)28(24,25)14-7-5-13(6-8-14)26-17(18,19)20/h5-8,12H,9-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 3.22, 3 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-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 66649293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).