1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate

C12H18N2O6 — CID 6054436

IUPAC1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H18N2O6/c1-4-19-10(16)5-6-11(17)20-7-9(15)14-12(18)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15,18)/b6-5+
InChIKeyNEIMIMBMRSMYGA-AATRIKPKSA-N
MW286.28 g/mol
LogP-0.12
Rot. Bonds6

About 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 6054436) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
PubChem CID6054436
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)NC(=O)NC(C)C
InChIInChI=1S/C12H18N2O6/c1-4-19-10(16)5-6-11(17)20-7-9(15)14-12(18)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15,18)/b6-5+
InChIKeyNEIMIMBMRSMYGA-AATRIKPKSA-N
XLogP-0.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.12
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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-phenylprop-2-enoate
CID 2508820
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516106
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4313377
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
CID 72529788
1-O-ethyl 4-O-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015305
ethyl 2-[methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]acetate
CID 62013338
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 71954253
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4832385
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
CID 126492306
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate (CID 6054436) is 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)NC(=O)NC(C)C.
What is the InChIKey of 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is NEIMIMBMRSMYGA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-4-19-10(16)5-6-11(17)20-7-9(15)14-12(18)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,15,18)/b6-5+.
What are the key properties of 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 286.28 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 6054436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).