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

C16H26BNO4S — CID 66927579

IUPACtert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O
InChIInChI=1S/C16H26BNO4S/c1-14(2,3)18(13(19)20)10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,19,20)
InChIKeyGJUUOJJUPLGQOT-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.33
Rot. Bonds3

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

tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid (PubChem CID 66927579) has the molecular formula C16H26BNO4S and a molecular weight of 339.27 g/mol. Its IUPAC name is tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
PubChem CID66927579
Molecular FormulaC16H26BNO4S
Molecular Weight339.27 g/mol
Exact Mass339.17
IUPAC Nametert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O
InChIInChI=1S/C16H26BNO4S/c1-14(2,3)18(13(19)20)10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,19,20)
InChIKeyGJUUOJJUPLGQOT-UHFFFAOYSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid (CID 66927579) is tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
The InChIKey is GJUUOJJUPLGQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO4S/c1-14(2,3)18(13(19)20)10-11-8-9-12(23-11)17-21-15(4,5)16(6,7)22-17/h8-9H,10H2,1-7H3,(H,19,20).
What are the key properties of tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid?
tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid has a molecular weight of 339.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 66927579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).