ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate

C14H21N4O4+ — CID 59360860

IUPACethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate
SMILESCCOC(=O)/C(C#N)=N/OC(N1CCOCC1)=[N+]1CCCC1
InChIInChI=1S/C14H21N4O4/c1-2-21-13(19)12(11-15)16-22-14(17-5-3-4-6-17)18-7-9-20-10-8-18/h2-10H2,1H3/q+1/b16-12+
InChIKeyZSILBJODLLCICZ-FOWTUZBSSA-N
MW309.35 g/mol
LogP-0.06
Rot. Bonds3

About ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate

ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate (PubChem CID 59360860) has the molecular formula C14H21N4O4+ and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate
PubChem CID59360860
Molecular FormulaC14H21N4O4+
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Nameethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate
SMILESCCOC(=O)/C(C#N)=N/OC(N1CCOCC1)=[N+]1CCCC1
InChIInChI=1S/C14H21N4O4/c1-2-21-13(19)12(11-15)16-22-14(17-5-3-4-6-17)18-7-9-20-10-8-18/h2-10H2,1H3/q+1/b16-12+
InChIKeyZSILBJODLLCICZ-FOWTUZBSSA-N
XLogP-0.06
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate (CID 59360860) is ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate is CCOC(=O)/C(C#N)=N/OC(N1CCOCC1)=[N+]1CCCC1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate?
The InChIKey is ZSILBJODLLCICZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H21N4O4/c1-2-21-13(19)12(11-15)16-22-14(17-5-3-4-6-17)18-7-9-20-10-8-18/h2-10H2,1H3/q+1/b16-12+.
What are the key properties of ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate?
ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate has a molecular weight of 309.35 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[morpholin-4-yl(pyrrolidin-1-ium-1-ylidene)methoxy]iminoacetate is sourced from PubChem (CID 59360860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).