1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate

C12H15NO5 — CID 122487333

IUPAC1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC(C)C)C(=O)N1
InChIInChI=1S/C12H15NO5/c1-7(2)17-10(14)4-5-11(15)18-9-6-8(3)13-12(9)16/h4-5,7,9H,3,6H2,1-2H3,(H,13,16)/b5-4+
InChIKeyRXGIBSKCUXXTKB-SNAWJCMRSA-N
MW253.25 g/mol
LogP0.44
Rot. Bonds4

About 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate

1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 122487333) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID122487333
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC(C)C)C(=O)N1
InChIInChI=1S/C12H15NO5/c1-7(2)17-10(14)4-5-11(15)18-9-6-8(3)13-12(9)16/h4-5,7,9H,3,6H2,1-2H3,(H,13,16)/b5-4+
InChIKeyRXGIBSKCUXXTKB-SNAWJCMRSA-N
XLogP0.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.44
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

1-O-methyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487326
4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487329
1-O-methyl 4-O-[(3R)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122487332
1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
CID 122487337
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (E)-but-2-enedioate
CID 122487338
1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487339
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 122487343
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122487346
(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid
CID 122487348
1-O-methyl 4-O-(1-methyl-5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487349
4-O-(2,5-dioxopyrrolidin-3-yl) 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
CID 122487350
(2,5-Dioxopyrrolidin-3-yl) hex-2-enoate
CID 139903067

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate (CID 122487333) is 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OC(C)C)C(=O)N1.
What is the InChIKey of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is RXGIBSKCUXXTKB-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(2)17-10(14)4-5-11(15)18-9-6-8(3)13-12(9)16/h4-5,7,9H,3,6H2,1-2H3,(H,13,16)/b5-4+.
What are the key properties of 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 253.25 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 122487333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).