methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate

C9H14NO6P — CID 102039349

IUPACmethyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate
SMILESCCOP(=O)(OCC)c1cc(C(=O)OC)on1
InChIInChI=1S/C9H14NO6P/c1-4-14-17(12,15-5-2)8-6-7(16-10-8)9(11)13-3/h6H,4-5H2,1-3H3
InChIKeyQBUPLOWIFVCZLN-UHFFFAOYSA-N
MW263.19 g/mol
LogP1.35
Rot. Bonds6

About methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate

methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate (PubChem CID 102039349) has the molecular formula C9H14NO6P and a molecular weight of 263.19 g/mol. Its IUPAC name is methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate
PubChem CID102039349
Molecular FormulaC9H14NO6P
Molecular Weight263.19 g/mol
Exact Mass263.06
IUPAC Namemethyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate
SMILESCCOP(=O)(OCC)c1cc(C(=O)OC)on1
InChIInChI=1S/C9H14NO6P/c1-4-14-17(12,15-5-2)8-6-7(16-10-8)9(11)13-3/h6H,4-5H2,1-3H3
InChIKeyQBUPLOWIFVCZLN-UHFFFAOYSA-N
XLogP1.35
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 51.35
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 methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate (CID 102039349) is methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate is CCOP(=O)(OCC)c1cc(C(=O)OC)on1.
What is the InChIKey of methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate?
The InChIKey is QBUPLOWIFVCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO6P/c1-4-14-17(12,15-5-2)8-6-7(16-10-8)9(11)13-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate?
methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate has a molecular weight of 263.19 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphoryl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 102039349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).