[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid

C12H16BNO3 — CID 164648637

IUPAC[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid
SMILESCc1cc(NC(=O)CC2CC2)cc(B(O)O)c1
InChIInChI=1S/C12H16BNO3/c1-8-4-10(13(16)17)7-11(5-8)14-12(15)6-9-2-3-9/h4-5,7,9,16-17H,2-3,6H2,1H3,(H,14,15)
InChIKeyGTHOMQSVQHKBTL-UHFFFAOYSA-N
MW233.08 g/mol
LogP0.41
Rot. Bonds4

About [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid

[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid (PubChem CID 164648637) has the molecular formula C12H16BNO3 and a molecular weight of 233.08 g/mol. Its IUPAC name is [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid
PubChem CID164648637
Molecular FormulaC12H16BNO3
Molecular Weight233.08 g/mol
Exact Mass233.12
IUPAC Name[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid
SMILESCc1cc(NC(=O)CC2CC2)cc(B(O)O)c1
InChIInChI=1S/C12H16BNO3/c1-8-4-10(13(16)17)7-11(5-8)14-12(15)6-9-2-3-9/h4-5,7,9,16-17H,2-3,6H2,1H3,(H,14,15)
InChIKeyGTHOMQSVQHKBTL-UHFFFAOYSA-N
XLogP0.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-(azetidin-3-yl)-N-(3-bromo-5-methylphenyl)acetamide
CID 107583496
2-cyclopropyl-N-phenylacetamide
CID 60753326
N-(3,5-dimethylphenyl)-2-(oxolan-2-yl)acetamide
CID 47209277
1-(cyclopropylmethyl)-3-(3,5-dimethylphenyl)urea
CID 5188255
[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
CID 164645579
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774533
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
N-(6-bromonaphthalen-2-yl)-2-cyclopropylacetamide
CID 81004000
N-(5-bromo-3-pyridinyl)-2-cyclopropylacetamide
CID 130164428

Frequently Asked Questions

What is the IUPAC name of [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid?
The IUPAC name of [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid (CID 164648637) is [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid.
What is the SMILES notation for [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid?
The canonical SMILES for [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid is Cc1cc(NC(=O)CC2CC2)cc(B(O)O)c1.
What is the InChIKey of [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid?
The InChIKey is GTHOMQSVQHKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO3/c1-8-4-10(13(16)17)7-11(5-8)14-12(15)6-9-2-3-9/h4-5,7,9,16-17H,2-3,6H2,1H3,(H,14,15).
What are the key properties of [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid?
[3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid has a molecular weight of 233.08 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-cyclopropylacetyl)amino]-5-methylphenyl]boronic acid is sourced from PubChem (CID 164648637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).