tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate

C10H17F3N2O4S — CID 67333013

IUPACtert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-9(2,3)19-8(16)14-4-6-15(7-5-14)20(17,18)10(11,12)13/h4-7H2,1-3H3
InChIKeyPMLKGZDHVIESDK-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate

tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate (PubChem CID 67333013) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate
PubChem CID67333013
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Nametert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O4S/c1-9(2,3)19-8(16)14-4-6-15(7-5-14)20(17,18)10(11,12)13/h4-7H2,1-3H3
InChIKeyPMLKGZDHVIESDK-UHFFFAOYSA-N
XLogP1.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate (CID 67333013) is tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate?
The InChIKey is PMLKGZDHVIESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4S/c1-9(2,3)19-8(16)14-4-6-15(7-5-14)20(17,18)10(11,12)13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate?
tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 67333013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).