ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate

C12H18N2O6 — CID 121010917

IUPACethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/C(=O)NCC(=O)OCC
InChIInChI=1S/C12H18N2O6/c1-3-19-11(17)7-13-9(15)5-6-10(16)14-8-12(18)20-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyZFFIRPWRWXEBSV-AATRIKPKSA-N
MW286.28 g/mol
LogP-1.10
Rot. Bonds8

About ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate (PubChem CID 121010917) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate
PubChem CID121010917
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Nameethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C/C(=O)NCC(=O)OCC
InChIInChI=1S/C12H18N2O6/c1-3-19-11(17)7-13-9(15)5-6-10(16)14-8-12(18)20-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+
InChIKeyZFFIRPWRWXEBSV-AATRIKPKSA-N
XLogP-1.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate (CID 121010917) is ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C/C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is ZFFIRPWRWXEBSV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-3-19-11(17)7-13-9(15)5-6-10(16)14-8-12(18)20-4-2/h5-6H,3-4,7-8H2,1-2H3,(H,13,15)(H,14,16)/b6-5+.
What are the key properties of ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 286.28 g/mol, XLogP of -1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 121010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).