4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate

C12H17NO5 — CID 122482350

IUPAC4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C
InChIInChI=1S/C12H17NO5/c1-4-17-8(14)5-6-9(15)18-10-11(16)13-7-12(10,2)3/h5-6,10H,4,7H2,1-3H3,(H,13,16)/b6-5+
InChIKeyYFYQNBSCGCMRTG-AATRIKPKSA-N
MW255.27 g/mol
LogP0.17
Rot. Bonds4

About 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate

4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate (PubChem CID 122482350) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
PubChem CID122482350
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C
InChIInChI=1S/C12H17NO5/c1-4-17-8(14)5-6-9(15)18-10-11(16)13-7-12(10,2)3/h5-6,10H,4,7H2,1-3H3,(H,13,16)/b6-5+
InChIKeyYFYQNBSCGCMRTG-AATRIKPKSA-N
XLogP0.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122482420
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
1-O-ethyl 4-O-[[(3S)-2-oxopyrrolidin-3-yl]methyl] (E)-but-2-enedioate
CID 129058726
1-O-ethyl 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) but-2-enedioate
CID 54340280
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
4-O-tert-butyl 1-O-(2,2-dimethyl-5-oxocyclopentyl) (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(1S)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate;4-O-(2,2-dimethyl-5-oxocyclopentyl) 1-O-methyl (E)-but-2-enedioate;1-O-(2,2-dimethyl-5-oxocyclopentyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 159267106
ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
CID 80549724
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl 3-[(2S)-4-oxoazetidin-2-yl]prop-2-enoate
CID 54492673
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687

Frequently Asked Questions

What is the IUPAC name of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate (CID 122482350) is 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C.
What is the InChIKey of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is YFYQNBSCGCMRTG-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-17-8(14)5-6-9(15)18-10-11(16)13-7-12(10,2)3/h5-6,10H,4,7H2,1-3H3,(H,13,16)/b6-5+.
What are the key properties of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate?
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 255.27 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 122482350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).