tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

C18H26F3N3O5S — CID 138472214

IUPACtert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2C(OS(C)(=O)=O)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O5S/c1-17(2,3)28-16(25)24-10-8-23(9-11-24)12-13-6-5-7-22-14(13)15(18(19,20)21)29-30(4,26)27/h5-7,15H,8-12H2,1-4H3
InChIKeyVKWKGDIFMLILOB-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.71
Rot. Bonds5

About tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 138472214) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID138472214
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Nametert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccnc2C(OS(C)(=O)=O)C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N3O5S/c1-17(2,3)28-16(25)24-10-8-23(9-11-24)12-13-6-5-7-22-14(13)15(18(19,20)21)29-30(4,26)27/h5-7,15H,8-12H2,1-4H3
InChIKeyVKWKGDIFMLILOB-UHFFFAOYSA-N
XLogP2.71
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 138472214) is tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccnc2C(OS(C)(=O)=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VKWKGDIFMLILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O5S/c1-17(2,3)28-16(25)24-10-8-23(9-11-24)12-13-6-5-7-22-14(13)15(18(19,20)21)29-30(4,26)27/h5-7,15H,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138472214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).