methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

C12H14N2O7 — CID 146387572

IUPACmethyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5H,3-4,6-7H2,1H3,(H,13,15)/b5-2-
InChIKeyIIVOEFAOCAUNAL-DJWKRKHSSA-N
MW298.25 g/mol
LogP-1.17
Rot. Bonds6

About methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 146387572) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID146387572
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Namemethyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C12H14N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5H,3-4,6-7H2,1H3,(H,13,15)/b5-2-
InChIKeyIIVOEFAOCAUNAL-DJWKRKHSSA-N
XLogP-1.17
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

2,5-Dioxopyrrolidin-1-yl N-acryloyl-beta-alaninate
CID 15576771
2,5-Dioxopyrrolidin-1-yl 3-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)propanoate
CID 88917925
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 146387570
(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387720
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 146723044
methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 156509825
methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 156509843
(Z)-4-(2-carboxyethylamino)-4-oxobut-2-enoic acid;(Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid;ethane;methanol
CID 158761526
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]amino]propanoate
CID 169691333
dimethyl (Z)-but-2-enedioate;pyrrolidin-2-one
CID 174540881
(2,5-dioxopyrrolidin-1-yl) (Z)-4-(butylamino)-4-oxobut-2-enoate
CID 21765589
methyl (E)-4-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]but-2-enoate
CID 167836434

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 146387572) is methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is IIVOEFAOCAUNAL-DJWKRKHSSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5H,3-4,6-7H2,1H3,(H,13,15)/b5-2-.
What are the key properties of methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 298.25 g/mol, XLogP of -1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 146387572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).