dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate

C13H20N2O7 — CID 102466023

IUPACdimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
SMILESCOC(=O)N1C=CN(C(=O)OC)C(C(C)(C)C(=O)OC)C1O
InChIInChI=1S/C13H20N2O7/c1-13(2,10(17)20-3)8-9(16)15(12(19)22-5)7-6-14(8)11(18)21-4/h6-9,16H,1-5H3
InChIKeyITSMXPWLDZULPK-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.49
Rot. Bonds2

About dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate

dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate (PubChem CID 102466023) has the molecular formula C13H20N2O7 and a molecular weight of 316.31 g/mol. Its IUPAC name is dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
PubChem CID102466023
Molecular FormulaC13H20N2O7
Molecular Weight316.31 g/mol
Exact Mass316.13
IUPAC Namedimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate
SMILESCOC(=O)N1C=CN(C(=O)OC)C(C(C)(C)C(=O)OC)C1O
InChIInChI=1S/C13H20N2O7/c1-13(2,10(17)20-3)8-9(16)15(12(19)22-5)7-6-14(8)11(18)21-4/h6-9,16H,1-5H3
InChIKeyITSMXPWLDZULPK-UHFFFAOYSA-N
XLogP0.49
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-ethyl-2H-pyridine-1-carboxylate
CID 12853359
methyl 2-(hydroxymethyl)-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate (CID 102466023) is dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate is COC(=O)N1C=CN(C(=O)OC)C(C(C)(C)C(=O)OC)C1O.
What is the InChIKey of dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
The InChIKey is ITSMXPWLDZULPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O7/c1-13(2,10(17)20-3)8-9(16)15(12(19)22-5)7-6-14(8)11(18)21-4/h6-9,16H,1-5H3.
What are the key properties of dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate?
dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,3-dihydropyrazine-1,4-dicarboxylate is sourced from PubChem (CID 102466023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).