tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate

C12H22N2O4S — CID 21060000

IUPACtert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O4S/c1-12(2,3)18-11(15)14-6-4-13(5-7-14)10-8-19(16,17)9-10/h10H,4-9H2,1-3H3
InChIKeyLNXTZVIQZGSTOG-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.34
Rot. Bonds1

About tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate

tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate (PubChem CID 21060000) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate
PubChem CID21060000
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Nametert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CS(=O)(=O)C2)CC1
InChIInChI=1S/C12H22N2O4S/c1-12(2,3)18-11(15)14-6-4-13(5-7-14)10-8-19(16,17)9-10/h10H,4-9H2,1-3H3
InChIKeyLNXTZVIQZGSTOG-UHFFFAOYSA-N
XLogP0.34
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate (CID 21060000) is tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CS(=O)(=O)C2)CC1.
What is the InChIKey of tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate?
The InChIKey is LNXTZVIQZGSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-12(2,3)18-11(15)14-6-4-13(5-7-14)10-8-19(16,17)9-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate has a molecular weight of 290.38 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-dioxothietan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21060000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).