[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid

C11H16BNO5 — CID 142797901

IUPAC[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid
SMILESCOc1cc(C(=O)NC(C)C)ccc1OB(O)O
InChIInChI=1S/C11H16BNO5/c1-7(2)13-11(14)8-4-5-9(18-12(15)16)10(6-8)17-3/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyLKAWAYSDVXMXCH-UHFFFAOYSA-N
MW253.06 g/mol
LogP0.18
Rot. Bonds5

About [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid

[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid (PubChem CID 142797901) has the molecular formula C11H16BNO5 and a molecular weight of 253.06 g/mol. Its IUPAC name is [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid
PubChem CID142797901
Molecular FormulaC11H16BNO5
Molecular Weight253.06 g/mol
Exact Mass253.11
IUPAC Name[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid
SMILESCOc1cc(C(=O)NC(C)C)ccc1OB(O)O
InChIInChI=1S/C11H16BNO5/c1-7(2)13-11(14)8-4-5-9(18-12(15)16)10(6-8)17-3/h4-7,15-16H,1-3H3,(H,13,14)
InChIKeyLKAWAYSDVXMXCH-UHFFFAOYSA-N
XLogP0.18
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxyethylcarbamoyl)-2-methoxyphenoxy]boronic acid
CID 142797913
N-(1-aminooxypropan-2-yl)-3,4-dimethoxybenzamide
CID 112501675
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
N-(1-bromo-3-methylbutan-2-yl)-3,4-dimethoxybenzamide
CID 113275998
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[(2S)-1-aminopropan-2-yl]-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 120507137
ethene;3-methoxy-N-methyl-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 167446651
N-(1-bromo-4-methylpentan-2-yl)-3,4-dimethoxybenzamide
CID 114311669
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,4-dimethoxybenzamide
CID 62093873
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid?
The IUPAC name of [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid (CID 142797901) is [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid.
What is the SMILES notation for [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid?
The canonical SMILES for [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid is COc1cc(C(=O)NC(C)C)ccc1OB(O)O.
What is the InChIKey of [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid?
The InChIKey is LKAWAYSDVXMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO5/c1-7(2)13-11(14)8-4-5-9(18-12(15)16)10(6-8)17-3/h4-7,15-16H,1-3H3,(H,13,14).
What are the key properties of [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid?
[2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid has a molecular weight of 253.06 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(propan-2-ylcarbamoyl)phenoxy]boronic acid is sourced from PubChem (CID 142797901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).