ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate

C11H19NO3 — CID 171620149

IUPACethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate
SMILESC/C=C(C(=O)OCC)\C(COC)=N\CC
InChIInChI=1S/C11H19NO3/c1-5-9(11(13)15-7-3)10(8-14-4)12-6-2/h5H,6-8H2,1-4H3/b9-5+,12-10+
InChIKeyWGBPPBREVLMWGY-GVZDZPAXSA-N
MW213.28 g/mol
LogP1.60
Rot. Bonds6

About ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate

ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate (PubChem CID 171620149) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate
PubChem CID171620149
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate
SMILESC/C=C(C(=O)OCC)\C(COC)=N\CC
InChIInChI=1S/C11H19NO3/c1-5-9(11(13)15-7-3)10(8-14-4)12-6-2/h5H,6-8H2,1-4H3/b9-5+,12-10+
InChIKeyWGBPPBREVLMWGY-GVZDZPAXSA-N
XLogP1.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate (CID 171620149) is ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate is C/C=C(C(=O)OCC)\C(COC)=N\CC.
What is the InChIKey of ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate?
The InChIKey is WGBPPBREVLMWGY-GVZDZPAXSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-9(11(13)15-7-3)10(8-14-4)12-6-2/h5H,6-8H2,1-4H3/b9-5+,12-10+.
What are the key properties of ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate?
ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[N-ethyl-C-(methoxymethyl)carbonimidoyl]but-2-enoate is sourced from PubChem (CID 171620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).