[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

C22H28BFN2O5 — CID 86282477

IUPAC[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O
InChIInChI=1S/C22H28BFN2O5/c1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30/h7-11,29-30H,12H2,1-6H3,(H,25,27)
InChIKeyUTMGDLKESTWVTF-UHFFFAOYSA-N
MW430.29 g/mol
LogP1.85
Rot. Bonds5

About [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid

[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (PubChem CID 86282477) has the molecular formula C22H28BFN2O5 and a molecular weight of 430.29 g/mol. Its IUPAC name is [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
PubChem CID86282477
Molecular FormulaC22H28BFN2O5
Molecular Weight430.29 g/mol
Exact Mass430.21
IUPAC Name[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid
SMILESCOCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O
InChIInChI=1S/C22H28BFN2O5/c1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30/h7-11,29-30H,12H2,1-6H3,(H,25,27)
InChIKeyUTMGDLKESTWVTF-UHFFFAOYSA-N
XLogP1.85
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The IUPAC name of [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid (CID 86282477) is [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is COCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c(F)c1B(O)O.
What is the InChIKey of [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
The InChIKey is UTMGDLKESTWVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BFN2O5/c1-13-9-14(2)11-16(10-13)21(28)26(22(3,4)5)25-20(27)17-8-7-15(12-31-6)18(19(17)24)23(29)30/h7-11,29-30H,12H2,1-6H3,(H,25,27).
What are the key properties of [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid?
[3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid has a molecular weight of 430.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-fluoro-6-(methoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 86282477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).