tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate

C26H44B2N2O6S — CID 86810438

IUPACtert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2sc(B3OC(C)(C)C(C)(C)O3)cc2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C26H44B2N2O6S/c1-22(2,3)32-21(31)30-14-12-29(13-15-30)17-19-18(27-33-23(4,5)24(6,7)34-27)16-20(37-19)28-35-25(8,9)26(10,11)36-28/h16H,12-15,17H2,1-11H3
InChIKeyOEVLTXHZNFPIPG-UHFFFAOYSA-N
MW534.34 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 86810438) has the molecular formula C26H44B2N2O6S and a molecular weight of 534.34 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate
PubChem CID86810438
Molecular FormulaC26H44B2N2O6S
Molecular Weight534.34 g/mol
Exact Mass534.31
IUPAC Nametert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2sc(B3OC(C)(C)C(C)(C)O3)cc2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C26H44B2N2O6S/c1-22(2,3)32-21(31)30-14-12-29(13-15-30)17-19-18(27-33-23(4,5)24(6,7)34-27)16-20(37-19)28-35-25(8,9)26(10,11)36-28/h16H,12-15,17H2,1-11H3
InChIKeyOEVLTXHZNFPIPG-UHFFFAOYSA-N
XLogP3.40
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate (CID 86810438) is tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2sc(B3OC(C)(C)C(C)(C)O3)cc2B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is OEVLTXHZNFPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44B2N2O6S/c1-22(2,3)32-21(31)30-14-12-29(13-15-30)17-19-18(27-33-23(4,5)24(6,7)34-27)16-20(37-19)28-35-25(8,9)26(10,11)36-28/h16H,12-15,17H2,1-11H3.
What are the key properties of tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 534.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86810438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).