diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate

C15H20N2O6 — CID 11887167

IUPACdiethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@@](C)(NC(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C15H20N2O6/c1-5-21-13(19)11-7-10(8-16)23-15(4,17-9(3)18)12(11)14(20)22-6-2/h7,11-12H,5-6H2,1-4H3,(H,17,18)/t11-,12-,15+/m0/s1
InChIKeyANFYUXVVSXAVBI-SLEUVZQESA-N
MW324.33 g/mol
LogP0.63
Rot. Bonds5

About diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate

diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate (PubChem CID 11887167) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate
PubChem CID11887167
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namediethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@@](C)(NC(C)=O)[C@@H]1C(=O)OCC
InChIInChI=1S/C15H20N2O6/c1-5-21-13(19)11-7-10(8-16)23-15(4,17-9(3)18)12(11)14(20)22-6-2/h7,11-12H,5-6H2,1-4H3,(H,17,18)/t11-,12-,15+/m0/s1
InChIKeyANFYUXVVSXAVBI-SLEUVZQESA-N
XLogP0.63
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate?
The IUPAC name of diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate (CID 11887167) is diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate?
The canonical SMILES for diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate is CCOC(=O)[C@H]1C=C(C#N)O[C@@](C)(NC(C)=O)[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate?
The InChIKey is ANFYUXVVSXAVBI-SLEUVZQESA-N. The full InChI is InChI=1S/C15H20N2O6/c1-5-21-13(19)11-7-10(8-16)23-15(4,17-9(3)18)12(11)14(20)22-6-2/h7,11-12H,5-6H2,1-4H3,(H,17,18)/t11-,12-,15+/m0/s1.
What are the key properties of diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate?
diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate is sourced from PubChem (CID 11887167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).