N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid

C15H28B2NO7P — CID 59809918

IUPACN-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid
SMILESCCOP(=O)(COc1ccc(C(C)N(OB(C)O)B(C)O)cc1)OCC
InChIInChI=1S/C15H28B2NO7P/c1-6-23-26(21,24-7-2)12-22-15-10-8-14(9-11-15)13(3)18(16(4)19)25-17(5)20/h8-11,13,19-20H,6-7,12H2,1-5H3
InChIKeyFDKJQKNXUCJVRU-UHFFFAOYSA-N
MW386.99 g/mol
LogP2.80
Rot. Bonds12

About N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid

N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid (PubChem CID 59809918) has the molecular formula C15H28B2NO7P and a molecular weight of 386.99 g/mol. Its IUPAC name is N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid.

Molecular Properties

Compound NameN-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid
PubChem CID59809918
Molecular FormulaC15H28B2NO7P
Molecular Weight386.99 g/mol
Exact Mass387.18
IUPAC NameN-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid
SMILESCCOP(=O)(COc1ccc(C(C)N(OB(C)O)B(C)O)cc1)OCC
InChIInChI=1S/C15H28B2NO7P/c1-6-23-26(21,24-7-2)12-22-15-10-8-14(9-11-15)13(3)18(16(4)19)25-17(5)20/h8-11,13,19-20H,6-7,12H2,1-5H3
InChIKeyFDKJQKNXUCJVRU-UHFFFAOYSA-N
XLogP2.80
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid?
The IUPAC name of N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid (CID 59809918) is N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid.
What is the SMILES notation for N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid?
The canonical SMILES for N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid is CCOP(=O)(COc1ccc(C(C)N(OB(C)O)B(C)O)cc1)OCC.
What is the InChIKey of N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid?
The InChIKey is FDKJQKNXUCJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28B2NO7P/c1-6-23-26(21,24-7-2)12-22-15-10-8-14(9-11-15)13(3)18(16(4)19)25-17(5)20/h8-11,13,19-20H,6-7,12H2,1-5H3.
What are the key properties of N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid?
N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid has a molecular weight of 386.99 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(diethoxyphosphorylmethoxy)phenyl]ethyl]-N-[hydroxy(methyl)boranyl]oxy-methylboronamidic acid is sourced from PubChem (CID 59809918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).