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

C14H20BNO4 — CID 67351915

IUPAC[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)c1
InChIInChI=1S/C14H20BNO4/c1-9-6-7-10(11(8-9)16-12(17)18)15-19-13(2,3)14(4,5)20-15/h6-8,16H,1-5H3,(H,17,18)
InChIKeySOAASRGJGASCKI-UHFFFAOYSA-N
MW277.13 g/mol
LogP2.38
Rot. Bonds2

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

[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (PubChem CID 67351915) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
PubChem CID67351915
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)c1
InChIInChI=1S/C14H20BNO4/c1-9-6-7-10(11(8-9)16-12(17)18)15-19-13(2,3)14(4,5)20-15/h6-8,16H,1-5H3,(H,17,18)
InChIKeySOAASRGJGASCKI-UHFFFAOYSA-N
XLogP2.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 52.38
H-Bond Donors ≤ 52
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 [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The IUPAC name of [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (CID 67351915) is [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.
What is the SMILES notation for [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The canonical SMILES for [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(NC(=O)O)c1.
What is the InChIKey of [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The InChIKey is SOAASRGJGASCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-9-6-7-10(11(8-9)16-12(17)18)15-19-13(2,3)14(4,5)20-15/h6-8,16H,1-5H3,(H,17,18).
What are the key properties of [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid has a molecular weight of 277.13 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 67351915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).