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

C18H24BNO4 — CID 67117689

IUPAC[5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCC1(C)OB(c2ccc(/C=C/C3CC3)cc2NC(=O)O)OC1(C)C
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)14-10-9-13(8-7-12-5-6-12)11-15(14)20-16(21)22/h7-12,20H,5-6H2,1-4H3,(H,21,22)/b8-7+
InChIKeyCLJBJRBHBUUCQD-BQYQJAHWSA-N
MW329.21 g/mol
LogP3.50
Rot. Bonds4

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

[5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (PubChem CID 67117689) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
PubChem CID67117689
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC Name[5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
SMILESCC1(C)OB(c2ccc(/C=C/C3CC3)cc2NC(=O)O)OC1(C)C
InChIInChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)14-10-9-13(8-7-12-5-6-12)11-15(14)20-16(21)22/h7-12,20H,5-6H2,1-4H3,(H,21,22)/b8-7+
InChIKeyCLJBJRBHBUUCQD-BQYQJAHWSA-N
XLogP3.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.50
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-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The IUPAC name of [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid (CID 67117689) is [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid.
What is the SMILES notation for [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The canonical SMILES for [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is CC1(C)OB(c2ccc(/C=C/C3CC3)cc2NC(=O)O)OC1(C)C.
What is the InChIKey of [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
The InChIKey is CLJBJRBHBUUCQD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-17(2)18(3,4)24-19(23-17)14-10-9-13(8-7-12-5-6-12)11-15(14)20-16(21)22/h7-12,20H,5-6H2,1-4H3,(H,21,22)/b8-7+.
What are the key properties of [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid?
[5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid has a molecular weight of 329.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-cyclopropylethenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid is sourced from PubChem (CID 67117689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).