[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid

C17H24BNO5 — CID 167980474

IUPAC[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid
SMILESCC(Oc1cccc(B(O)O)c1C=O)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C17H24BNO5/c1-12(17(21)19(2)13-7-4-3-5-8-13)24-16-10-6-9-15(18(22)23)14(16)11-20/h6,9-13,22-23H,3-5,7-8H2,1-2H3
InChIKeyYOSUPXSYCKVHOB-UHFFFAOYSA-N
MW333.19 g/mol
LogP0.74
Rot. Bonds6

About [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid

[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid (PubChem CID 167980474) has the molecular formula C17H24BNO5 and a molecular weight of 333.19 g/mol. Its IUPAC name is [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid
PubChem CID167980474
Molecular FormulaC17H24BNO5
Molecular Weight333.19 g/mol
Exact Mass333.17
IUPAC Name[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid
SMILESCC(Oc1cccc(B(O)O)c1C=O)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C17H24BNO5/c1-12(17(21)19(2)13-7-4-3-5-8-13)24-16-10-6-9-15(18(22)23)14(16)11-20/h6,9-13,22-23H,3-5,7-8H2,1-2H3
InChIKeyYOSUPXSYCKVHOB-UHFFFAOYSA-N
XLogP0.74
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-cyclopentyl-2-(3-methoxyphenoxy)-N-methylpropanamide
CID 92683784
2-(2-bromo-4-methylphenoxy)-N-cyclohexyl-N-methylpropanamide
CID 112788528
(2S)-N-cyclopentyl-N-methyl-2-naphthalen-2-yloxypropanamide
CID 38015885
4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxybenzamide
CID 51142647
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840490
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133184782
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859663
(2R)-2-(2-chloro-5-methylphenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 94638078
(2R)-N-cyclopentyl-N-methyl-2-(2-methylphenoxy)butanamide
CID 92680266
[(2R)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650739
N-cyclohexyl-N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 51139898
2-(2-chloro-4-fluorophenoxy)-N-[1-(4-fluorophenyl)piperidin-4-yl]-N-methylpropanamide
CID 86944611

Frequently Asked Questions

What is the IUPAC name of [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid?
The IUPAC name of [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid (CID 167980474) is [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid.
What is the SMILES notation for [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid?
The canonical SMILES for [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid is CC(Oc1cccc(B(O)O)c1C=O)C(=O)N(C)C1CCCCC1.
What is the InChIKey of [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid?
The InChIKey is YOSUPXSYCKVHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO5/c1-12(17(21)19(2)13-7-4-3-5-8-13)24-16-10-6-9-15(18(22)23)14(16)11-20/h6,9-13,22-23H,3-5,7-8H2,1-2H3.
What are the key properties of [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid?
[3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid has a molecular weight of 333.19 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxy-2-formylphenyl]boronic acid is sourced from PubChem (CID 167980474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).