ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate

C11H14N2O4 — CID 7159808

IUPACethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H](NC(C)=O)C1
InChIInChI=1S/C11H14N2O4/c1-3-16-11(15)8-4-9(6-12)17-10(5-8)13-7(2)14/h4,8,10H,3,5H2,1-2H3,(H,13,14)/t8-,10-/m0/s1
InChIKeyUJXYCIZNPRPCOR-WPRPVWTQSA-N
MW238.24 g/mol
LogP0.46
Rot. Bonds3

About ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate

ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate (PubChem CID 7159808) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate
PubChem CID7159808
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H](NC(C)=O)C1
InChIInChI=1S/C11H14N2O4/c1-3-16-11(15)8-4-9(6-12)17-10(5-8)13-7(2)14/h4,8,10H,3,5H2,1-2H3,(H,13,14)/t8-,10-/m0/s1
InChIKeyUJXYCIZNPRPCOR-WPRPVWTQSA-N
XLogP0.46
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate?
The IUPAC name of ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate (CID 7159808) is ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate?
The canonical SMILES for ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate is CCOC(=O)[C@H]1C=C(C#N)O[C@H](NC(C)=O)C1.
What is the InChIKey of ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate?
The InChIKey is UJXYCIZNPRPCOR-WPRPVWTQSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-16-11(15)8-4-9(6-12)17-10(5-8)13-7(2)14/h4,8,10H,3,5H2,1-2H3,(H,13,14)/t8-,10-/m0/s1.
What are the key properties of ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate?
ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate is sourced from PubChem (CID 7159808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).