ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate

C11H14N2O5 — CID 3004324

IUPACethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)/C(C#N)=C1/NC(C(=O)OCC)CO1
InChIInChI=1S/C11H14N2O5/c1-3-16-10(14)7(5-12)9-13-8(6-18-9)11(15)17-4-2/h8,13H,3-4,6H2,1-2H3/b9-7-
InChIKeySABCFEKSIXKNFG-CLFYSBASSA-N
MW254.24 g/mol
LogP-0.16
Rot. Bonds4

About ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate

ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate (PubChem CID 3004324) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
PubChem CID3004324
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)/C(C#N)=C1/NC(C(=O)OCC)CO1
InChIInChI=1S/C11H14N2O5/c1-3-16-10(14)7(5-12)9-13-8(6-18-9)11(15)17-4-2/h8,13H,3-4,6H2,1-2H3/b9-7-
InChIKeySABCFEKSIXKNFG-CLFYSBASSA-N
XLogP-0.16
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate
CID 134921326
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CID 4624992
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ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
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ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
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diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
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ethyl (2Z)-2-cyano-2-[(3E)-3-(dimethylaminomethylidene)oxolan-2-ylidene]acetate
CID 12885972
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
CID 4050216

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate (CID 3004324) is ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate is CCOC(=O)/C(C#N)=C1/NC(C(=O)OCC)CO1.
What is the InChIKey of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
The InChIKey is SABCFEKSIXKNFG-CLFYSBASSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-16-10(14)7(5-12)9-13-8(6-18-9)11(15)17-4-2/h8,13H,3-4,6H2,1-2H3/b9-7-.
What are the key properties of ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate?
ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate has a molecular weight of 254.24 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3004324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).