tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate

C21H27BF3NO4S — CID 140827204

IUPACtert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C21H27BF3NO4S/c1-18(2,3)28-17(27)26-11-14-9-12-8-13(10-15(16(12)31-14)21(23,24)25)22-29-19(4,5)20(6,7)30-22/h8-10H,11H2,1-7H3,(H,26,27)
InChIKeyAZPMVZMAPOKBIG-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.24
Rot. Bonds3

About tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate (PubChem CID 140827204) has the molecular formula C21H27BF3NO4S and a molecular weight of 457.32 g/mol. Its IUPAC name is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate
PubChem CID140827204
Molecular FormulaC21H27BF3NO4S
Molecular Weight457.32 g/mol
Exact Mass457.17
IUPAC Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C21H27BF3NO4S/c1-18(2,3)28-17(27)26-11-14-9-12-8-13(10-15(16(12)31-14)21(23,24)25)22-29-19(4,5)20(6,7)30-22/h8-10H,11H2,1-7H3,(H,26,27)
InChIKeyAZPMVZMAPOKBIG-UHFFFAOYSA-N
XLogP5.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate (CID 140827204) is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1.
What is the InChIKey of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate?
The InChIKey is AZPMVZMAPOKBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BF3NO4S/c1-18(2,3)28-17(27)26-11-14-9-12-8-13(10-15(16(12)31-14)21(23,24)25)22-29-19(4,5)20(6,7)30-22/h8-10H,11H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate has a molecular weight of 457.32 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 140827204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).