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

C12H16N2O7 — CID 156509843

IUPACmethyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1O
InChIInChI=1S/C12H16N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5,9,16H,3-4,6-7H2,1H3,(H,13,15)/b5-2-
InChIKeyXNVYFTJVHCRASD-DJWKRKHSSA-N
MW300.27 g/mol
LogP-1.38
Rot. Bonds6

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

methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 156509843) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID156509843
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Namemethyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1O
InChIInChI=1S/C12H16N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5,9,16H,3-4,6-7H2,1H3,(H,13,15)/b5-2-
InChIKeyXNVYFTJVHCRASD-DJWKRKHSSA-N
XLogP-1.38
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 146387572
(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
[(2E,4Z)-6-(methylamino)-6-oxohexa-2,4-dien-3-yl] 2-hydroxy-1-oxido-5-oxopyrrolidin-1-ium-1-carboxylate
CID 163411992
Methyl 4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 178421493

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 156509843) is methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)NCCC(=O)ON1C(=O)CCC1O.
What is the InChIKey of methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is XNVYFTJVHCRASD-DJWKRKHSSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-20-11(18)5-2-8(15)13-7-6-12(19)21-14-9(16)3-4-10(14)17/h2,5,9,16H,3-4,6-7H2,1H3,(H,13,15)/b5-2-.
What are the key properties of methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 300.27 g/mol, XLogP of -1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[[3-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 156509843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).