[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid

C17H22BN2O7P — CID 139062430

IUPAC[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H22BN2O7P/c1-3-26-28(25,27-4-2)17(13-5-7-14(8-6-13)18(21)22)19-15-9-11-16(12-10-15)20(23)24/h5-12,17,19,21-22H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyZIAOQDNLCVNKLY-QGZVFWFLSA-N
MW408.16 g/mol
LogP2.65
Rot. Bonds10

About [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid

[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid (PubChem CID 139062430) has the molecular formula C17H22BN2O7P and a molecular weight of 408.16 g/mol. Its IUPAC name is [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
PubChem CID139062430
Molecular FormulaC17H22BN2O7P
Molecular Weight408.16 g/mol
Exact Mass408.13
IUPAC Name[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
SMILESCCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C17H22BN2O7P/c1-3-26-28(25,27-4-2)17(13-5-7-14(8-6-13)18(21)22)19-15-9-11-16(12-10-15)20(23)24/h5-12,17,19,21-22H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyZIAOQDNLCVNKLY-QGZVFWFLSA-N
XLogP2.65
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
[4-[(R)-butylamino(diethoxyphosphoryl)methyl]phenyl]boronic acid
CID 139062429
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid (CID 139062430) is [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid is CCOP(=O)(OCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid?
The InChIKey is ZIAOQDNLCVNKLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22BN2O7P/c1-3-26-28(25,27-4-2)17(13-5-7-14(8-6-13)18(21)22)19-15-9-11-16(12-10-15)20(23)24/h5-12,17,19,21-22H,3-4H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid?
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid has a molecular weight of 408.16 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid is sourced from PubChem (CID 139062430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).