ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate

C11H16N2O6 — CID 5358578

IUPACethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C\C(=O)NC(=O)OCC
InChIInChI=1S/C11H16N2O6/c1-3-18-10(16)7-12-8(14)5-6-9(15)13-11(17)19-4-2/h5-6H,3-4,7H2,1-2H3,(H,12,14)(H,13,15,17)/b6-5-
InChIKeyHRSGCZYMFXPZOG-WAYWQWQTSA-N
MW272.26 g/mol
LogP-0.51
Rot. Bonds6

About ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate

ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate (PubChem CID 5358578) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
PubChem CID5358578
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C=C\C(=O)NC(=O)OCC
InChIInChI=1S/C11H16N2O6/c1-3-18-10(16)7-12-8(14)5-6-9(15)13-11(17)19-4-2/h5-6H,3-4,7H2,1-2H3,(H,12,14)(H,13,15,17)/b6-5-
InChIKeyHRSGCZYMFXPZOG-WAYWQWQTSA-N
XLogP-0.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.51
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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Related Compounds

(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-(carbamoyl(15N)amino)acetate
CID 46781708
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
ethyl 2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]acetate
CID 2246384
ethyl 2-(propoxycarbonylamino)acetate
CID 6422290
ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate (CID 5358578) is ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C=C\C(=O)NC(=O)OCC.
What is the InChIKey of ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate?
The InChIKey is HRSGCZYMFXPZOG-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-3-18-10(16)7-12-8(14)5-6-9(15)13-11(17)19-4-2/h5-6H,3-4,7H2,1-2H3,(H,12,14)(H,13,15,17)/b6-5-.
What are the key properties of ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate?
ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate has a molecular weight of 272.26 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate is sourced from PubChem (CID 5358578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).