[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid

C13H20BNO4 — CID 142726714

IUPAC[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid
SMILESCC(C)N(C(=O)c1ccccc1OB(O)O)C(C)C
InChIInChI=1S/C13H20BNO4/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)19-14(17)18/h5-10,17-18H,1-4H3
InChIKeyHPYFJACWLNDEQV-UHFFFAOYSA-N
MW265.12 g/mol
LogP1.29
Rot. Bonds5

About [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid

[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid (PubChem CID 142726714) has the molecular formula C13H20BNO4 and a molecular weight of 265.12 g/mol. Its IUPAC name is [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid
PubChem CID142726714
Molecular FormulaC13H20BNO4
Molecular Weight265.12 g/mol
Exact Mass265.15
IUPAC Name[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid
SMILESCC(C)N(C(=O)c1ccccc1OB(O)O)C(C)C
InChIInChI=1S/C13H20BNO4/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)19-14(17)18/h5-10,17-18H,1-4H3
InChIKeyHPYFJACWLNDEQV-UHFFFAOYSA-N
XLogP1.29
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.12
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(dimethylcarbamoyl)phenoxy]-methoxyborinic acid
CID 177254700
2-tert-butylsulfanyl-N,N-di(propan-2-yl)benzamide
CID 10379661
carbon monoxide;chromium;[2-(dimethylcarbamoyl)phenyl] N,N-di(propan-2-yl)carbamate
CID 134899208
2-[2-[[2-[2-[di(propan-2-yl)carbamoyl]phenyl]phenyl]diselanyl]phenyl]-N,N-di(propan-2-yl)benzamide
CID 15268349
2-[dimethyl(trimethylsilyl)silyl]-N,N-di(propan-2-yl)benzamide
CID 163323510
2-(4-methylphenyl)-N,N-di(propan-2-yl)benzamide
CID 11822559
silver;2-diphenylphosphanyl-N,N-di(propan-2-yl)benzamide;acetate
CID 56949989
2-[(E)-2-methylpent-2-enoyl]-N,N-di(propan-2-yl)benzamide
CID 10040543
2-[(E)-3-methylbut-1-enyl]-N,N-di(propan-2-yl)benzamide
CID 154706946
2,4-dimethoxy-N,N-di(propan-2-yl)benzamide
CID 801007
2,3-diamino-N,N-di(propan-2-yl)benzamide
CID 54534997
(2-methylsulfanylphenoxy)boronic acid
CID 18373948

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid?
The IUPAC name of [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid (CID 142726714) is [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid.
What is the SMILES notation for [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid?
The canonical SMILES for [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid is CC(C)N(C(=O)c1ccccc1OB(O)O)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid?
The InChIKey is HPYFJACWLNDEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO4/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)19-14(17)18/h5-10,17-18H,1-4H3.
What are the key properties of [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid?
[2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid has a molecular weight of 265.12 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)carbamoyl]phenoxy]boronic acid is sourced from PubChem (CID 142726714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).