tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

C17H21FN2O2S — CID 58817658

IUPACtert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)14-11-23-15-10-12(18)4-5-13(14)15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIVVKGBOMXHUIKE-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate

tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (PubChem CID 58817658) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
PubChem CID58817658
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Nametert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)14-11-23-15-10-12(18)4-5-13(14)15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyIVVKGBOMXHUIKE-UHFFFAOYSA-N
XLogP4.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate (CID 58817658) is tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
The InChIKey is IVVKGBOMXHUIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)14-11-23-15-10-12(18)4-5-13(14)15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-fluoro-1-benzothiophen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).