ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate

C12H20NO6P — CID 134908882

IUPACethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(COP(OCC)OCC)noc1C
InChIInChI=1S/C12H20NO6P/c1-5-15-12(14)11-9(4)19-13-10(11)8-18-20(16-6-2)17-7-3/h5-8H2,1-4H3
InChIKeyYKASYFVZLTZQCQ-UHFFFAOYSA-N
MW305.27 g/mol
LogP2.98
Rot. Bonds9

About ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate

ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 134908882) has the molecular formula C12H20NO6P and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID134908882
Molecular FormulaC12H20NO6P
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Nameethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(COP(OCC)OCC)noc1C
InChIInChI=1S/C12H20NO6P/c1-5-15-12(14)11-9(4)19-13-10(11)8-18-20(16-6-2)17-7-3/h5-8H2,1-4H3
InChIKeyYKASYFVZLTZQCQ-UHFFFAOYSA-N
XLogP2.98
TPSA80.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 134908882) is ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(COP(OCC)OCC)noc1C.
What is the InChIKey of ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is YKASYFVZLTZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO6P/c1-5-15-12(14)11-9(4)19-13-10(11)8-18-20(16-6-2)17-7-3/h5-8H2,1-4H3.
What are the key properties of ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate?
ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 305.27 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethoxyphosphanyloxymethyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 134908882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).