[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid

C19H29BFNO4 — CID 67451964

IUPAC[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid
SMILESCC(C)C(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H29BFNO4/c1-12(2)15(11-22(7)17(23)24)14-9-8-13(10-16(14)21)20-25-18(3,4)19(5,6)26-20/h8-10,12,15H,11H2,1-7H3,(H,23,24)
InChIKeyWPURKJXUODCAOR-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.47
Rot. Bonds5

About [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid

[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid (PubChem CID 67451964) has the molecular formula C19H29BFNO4 and a molecular weight of 365.25 g/mol. Its IUPAC name is [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid
PubChem CID67451964
Molecular FormulaC19H29BFNO4
Molecular Weight365.25 g/mol
Exact Mass365.22
IUPAC Name[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid
SMILESCC(C)C(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H29BFNO4/c1-12(2)15(11-22(7)17(23)24)14-9-8-13(10-16(14)21)20-25-18(3,4)19(5,6)26-20/h8-10,12,15H,11H2,1-7H3,(H,23,24)
InChIKeyWPURKJXUODCAOR-UHFFFAOYSA-N
XLogP3.47
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.47
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 [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid?
The IUPAC name of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid (CID 67451964) is [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid.
What is the SMILES notation for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid?
The canonical SMILES for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid is CC(C)C(CN(C)C(=O)O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid?
The InChIKey is WPURKJXUODCAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO4/c1-12(2)15(11-22(7)17(23)24)14-9-8-13(10-16(14)21)20-25-18(3,4)19(5,6)26-20/h8-10,12,15H,11H2,1-7H3,(H,23,24).
What are the key properties of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid?
[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid has a molecular weight of 365.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylbutyl]-methylcarbamic acid is sourced from PubChem (CID 67451964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).