[(1R)-1-diethoxyphosphorylethyl] benzoate

C13H19O5P — CID 101479504

IUPAC[(1R)-1-diethoxyphosphorylethyl] benzoate
SMILESCCOP(=O)(OCC)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C13H19O5P/c1-4-16-19(15,17-5-2)11(3)18-13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyRJMACIUMNZJSEF-LLVKDONJSA-N
MW286.26 g/mol
LogP3.46
Rot. Bonds7

About [(1R)-1-diethoxyphosphorylethyl] benzoate

[(1R)-1-diethoxyphosphorylethyl] benzoate (PubChem CID 101479504) has the molecular formula C13H19O5P and a molecular weight of 286.26 g/mol. Its IUPAC name is [(1R)-1-diethoxyphosphorylethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-diethoxyphosphorylethyl] benzoate
PubChem CID101479504
Molecular FormulaC13H19O5P
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name[(1R)-1-diethoxyphosphorylethyl] benzoate
SMILESCCOP(=O)(OCC)[C@H](C)OC(=O)c1ccccc1
InChIInChI=1S/C13H19O5P/c1-4-16-19(15,17-5-2)11(3)18-13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyRJMACIUMNZJSEF-LLVKDONJSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
(2-diethoxyphosphoryl-1-phenylethyl) benzoate
CID 56963886
(1-diethoxyphosphoryloxy-2-iodoethyl) benzoate
CID 11732693
1-dimethoxyphosphorylpropyl benzoate
CID 134920574
[(E)-2-diethoxyphosphorylpent-3-enoyl] benzoate
CID 101252742
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
(2R,3S)-3-diethoxyphosphoryl-3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
CID 11771778
[(2S)-pentan-2-yl] benzoate
CID 101019298
(2-oxo-1,2-diphenylethyl) 4-diethoxyphosphorylbenzoate
CID 101163343
ethane-1,2-diol;ethoxyethane;propan-2-yl benzoate
CID 67501931
tris(1-diethoxyphosphorylethoxy)-phenylgermane
CID 23412737
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-diethoxyphosphorylethyl] benzoate?
The IUPAC name of [(1R)-1-diethoxyphosphorylethyl] benzoate (CID 101479504) is [(1R)-1-diethoxyphosphorylethyl] benzoate.
What is the SMILES notation for [(1R)-1-diethoxyphosphorylethyl] benzoate?
The canonical SMILES for [(1R)-1-diethoxyphosphorylethyl] benzoate is CCOP(=O)(OCC)[C@H](C)OC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-diethoxyphosphorylethyl] benzoate?
The InChIKey is RJMACIUMNZJSEF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19O5P/c1-4-16-19(15,17-5-2)11(3)18-13(14)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-diethoxyphosphorylethyl] benzoate?
[(1R)-1-diethoxyphosphorylethyl] benzoate has a molecular weight of 286.26 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-diethoxyphosphorylethyl] benzoate is sourced from PubChem (CID 101479504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).