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

C17H26BNO4 — CID 53400604

IUPACtert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO4/c1-15(2,3)19(14(20)21)13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,20,21)
InChIKeyOETSKBLJEWUECD-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.27
Rot. Bonds2

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

tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (PubChem CID 53400604) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
PubChem CID53400604
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Nametert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H26BNO4/c1-15(2,3)19(14(20)21)13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,20,21)
InChIKeyOETSKBLJEWUECD-UHFFFAOYSA-N
XLogP3.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (CID 53400604) is tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The InChIKey is OETSKBLJEWUECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-15(2,3)19(14(20)21)13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,20,21).
What are the key properties of tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid has a molecular weight of 319.21 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 53400604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).