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

C16H26BNO4S — CID 58169560

IUPACtert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C16H26BNO4S/c1-14(2,3)20-13(19)18-10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,18,19)
InChIKeyNTQQTTMKWCHRCI-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.07
Rot. Bonds3

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

tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate (PubChem CID 58169560) has the molecular formula C16H26BNO4S and a molecular weight of 339.27 g/mol. Its IUPAC name is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
PubChem CID58169560
Molecular FormulaC16H26BNO4S
Molecular Weight339.27 g/mol
Exact Mass339.17
IUPAC Nametert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C16H26BNO4S/c1-14(2,3)20-13(19)18-10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,18,19)
InChIKeyNTQQTTMKWCHRCI-UHFFFAOYSA-N
XLogP3.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.07
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)thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate (CID 58169560) is tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-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)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
The InChIKey is NTQQTTMKWCHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4S/c1-14(2,3)20-13(19)18-10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,18,19).
What are the key properties of tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate has a molecular weight of 339.27 g/mol, XLogP of 3.07, 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)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 58169560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).