4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate

C13H16N2O6 — CID 7159745

IUPAC4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@@](NC(C)=O)(C(=O)OC)C1
InChIInChI=1S/C13H16N2O6/c1-4-20-11(17)9-5-10(7-14)21-13(6-9,12(18)19-3)15-8(2)16/h5,9H,4,6H2,1-3H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyWBGINSIKQAYBGO-TVQRCGJNSA-N
MW296.28 g/mol
LogP-0.00
Rot. Bonds4

About 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate

4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate (PubChem CID 7159745) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate
PubChem CID7159745
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@@](NC(C)=O)(C(=O)OC)C1
InChIInChI=1S/C13H16N2O6/c1-4-20-11(17)9-5-10(7-14)21-13(6-9,12(18)19-3)15-8(2)16/h5,9H,4,6H2,1-3H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyWBGINSIKQAYBGO-TVQRCGJNSA-N
XLogP-0.00
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate (CID 7159745) is 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate is CCOC(=O)[C@H]1C=C(C#N)O[C@@](NC(C)=O)(C(=O)OC)C1.
What is the InChIKey of 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate?
The InChIKey is WBGINSIKQAYBGO-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-4-20-11(17)9-5-10(7-14)21-13(6-9,12(18)19-3)15-8(2)16/h5,9H,4,6H2,1-3H3,(H,15,16)/t9-,13+/m0/s1.
What are the key properties of 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate is sourced from PubChem (CID 7159745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).