[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid

C10H14BNO4 — CID 131875186

IUPAC[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
SMILESCOC(=O)CCNc1cccc(B(O)O)c1
InChIInChI=1S/C10H14BNO4/c1-16-10(13)5-6-12-9-4-2-3-8(7-9)11(14)15/h2-4,7,12,14-15H,5-6H2,1H3
InChIKeyNCTNEXSXMVYPRJ-UHFFFAOYSA-N
MW223.04 g/mol
LogP-0.66
Rot. Bonds5

About [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid

[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid (PubChem CID 131875186) has the molecular formula C10H14BNO4 and a molecular weight of 223.04 g/mol. Its IUPAC name is [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
PubChem CID131875186
Molecular FormulaC10H14BNO4
Molecular Weight223.04 g/mol
Exact Mass223.10
IUPAC Name[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
SMILESCOC(=O)CCNc1cccc(B(O)O)c1
InChIInChI=1S/C10H14BNO4/c1-16-10(13)5-6-12-9-4-2-3-8(7-9)11(14)15/h2-4,7,12,14-15H,5-6H2,1H3
InChIKeyNCTNEXSXMVYPRJ-UHFFFAOYSA-N
XLogP-0.66
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.04
LogP ≤ 5-0.66
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

[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
CID 102520008
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
[3-(octylamino)phenyl]boronic acid
CID 70041370
propan-2-yl 3-[(3-methoxy-3-oxopropyl)amino]benzoate
CID 82316640
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
methyl 3-(3,5-dimethoxyanilino)propanoate
CID 12903398
ethyl 3-(3-ethylanilino)propanoate
CID 43365421

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid?
The IUPAC name of [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid (CID 131875186) is [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid.
What is the SMILES notation for [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid?
The canonical SMILES for [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid is COC(=O)CCNc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid?
The InChIKey is NCTNEXSXMVYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO4/c1-16-10(13)5-6-12-9-4-2-3-8(7-9)11(14)15/h2-4,7,12,14-15H,5-6H2,1H3.
What are the key properties of [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid?
[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid has a molecular weight of 223.04 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid is sourced from PubChem (CID 131875186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).