[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid

C17H19BNO5P — CID 166432514

IUPAC[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid
SMILESCP(C)(=O)C(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ccccc1
InChIInChI=1S/C17H19BNO5P/c1-25(2,24)17(12-6-4-3-5-7-12)19-16(21)13-8-9-15(18(22)23)14(10-13)11-20/h3-11,17,22-23H,1-2H3,(H,19,21)
InChIKeyKDRMUKPHAXOION-UHFFFAOYSA-N
MW359.13 g/mol
LogP1.23
Rot. Bonds6

About [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid

[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166432514) has the molecular formula C17H19BNO5P and a molecular weight of 359.13 g/mol. Its IUPAC name is [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid
PubChem CID166432514
Molecular FormulaC17H19BNO5P
Molecular Weight359.13 g/mol
Exact Mass359.11
IUPAC Name[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid
SMILESCP(C)(=O)C(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ccccc1
InChIInChI=1S/C17H19BNO5P/c1-25(2,24)17(12-6-4-3-5-7-12)19-16(21)13-8-9-15(18(22)23)14(10-13)11-20/h3-11,17,22-23H,1-2H3,(H,19,21)
InChIKeyKDRMUKPHAXOION-UHFFFAOYSA-N
XLogP1.23
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid
CID 166430542
[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430851
N-[dipropoxyphosphoryl(phenyl)methyl]-3-fluorobenzamide
CID 24787414
3,4-dihydroxy-N-(2-oxo-1-phenylethyl)benzamide
CID 23038061
[acetamido(phenyl)methyl]phosphonic acid
CID 12726207
[(R)-acetamido(phenyl)methyl]phosphonic acid
CID 18634539
[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430536
[2-formyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]boronic acid
CID 166430535
4-hydroxy-N-(2-oxo-1-phenylethyl)benzamide
CID 19816469
N-benzhydryl-3,4-dimethylbenzamide
CID 1219840
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
N-(2-bromo-1-phenylethyl)-3-chloro-4-methylbenzamide
CID 114311152

Frequently Asked Questions

What is the IUPAC name of [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid (CID 166432514) is [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid is CP(C)(=O)C(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ccccc1.
What is the InChIKey of [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is KDRMUKPHAXOION-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BNO5P/c1-25(2,24)17(12-6-4-3-5-7-12)19-16(21)13-8-9-15(18(22)23)14(10-13)11-20/h3-11,17,22-23H,1-2H3,(H,19,21).
What are the key properties of [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid?
[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 359.13 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166432514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).