ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate

C12H17NO4 — CID 80546228

IUPACethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-4-17-10(14)6-5-7-13-11(15)8(2)9(3)12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+
InChIKeyOKYPNWARUDUSCI-AATRIKPKSA-N
MW239.27 g/mol
LogP0.75
Rot. Bonds4

About ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate

ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate (PubChem CID 80546228) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
PubChem CID80546228
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)C(C)C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-4-17-10(14)6-5-7-13-11(15)8(2)9(3)12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+
InChIKeyOKYPNWARUDUSCI-AATRIKPKSA-N
XLogP0.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(2-oxo-4-propylpyrrolidin-1-yl)but-2-enoate
CID 104511107
ethyl (E)-4-(2-methyl-3,5-dioxopiperazin-1-yl)but-2-enoate
CID 80549724
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
CID 106988580
CID 88935582
CID 88935582
ethyl (E)-4-(4-methyl-3-oxopiperazin-1-yl)but-2-enoate
CID 80549204
ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
CID 80546646
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate (CID 80546228) is ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1C(=O)C(C)C(C)C1=O.
What is the InChIKey of ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate?
The InChIKey is OKYPNWARUDUSCI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-10(14)6-5-7-13-11(15)8(2)9(3)12(13)16/h5-6,8-9H,4,7H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate?
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate has a molecular weight of 239.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate is sourced from PubChem (CID 80546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).