1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate

C10H11NO5 — CID 122487337

IUPAC1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
SMILESC=C1C[C@H](OC(=O)/C=C/C(=O)OC)C(=O)N1
InChIInChI=1S/C10H11NO5/c1-6-5-7(10(14)11-6)16-9(13)4-3-8(12)15-2/h3-4,7H,1,5H2,2H3,(H,11,14)/b4-3+/t7-/m0/s1
InChIKeyUYKFPHDZWVIANG-SDLBARTOSA-N
MW225.20 g/mol
LogP-0.34
Rot. Bonds3

About 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate

1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate (PubChem CID 122487337) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
PubChem CID122487337
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate
SMILESC=C1C[C@H](OC(=O)/C=C/C(=O)OC)C(=O)N1
InChIInChI=1S/C10H11NO5/c1-6-5-7(10(14)11-6)16-9(13)4-3-8(12)15-2/h3-4,7H,1,5H2,2H3,(H,11,14)/b4-3+/t7-/m0/s1
InChIKeyUYKFPHDZWVIANG-SDLBARTOSA-N
XLogP-0.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.34
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-(5-methylidene-2-oxopyrrolidin-3-yl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 122487333
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-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate (CID 122487337) is 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate is C=C1C[C@H](OC(=O)/C=C/C(=O)OC)C(=O)N1.
What is the InChIKey of 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The InChIKey is UYKFPHDZWVIANG-SDLBARTOSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6-5-7(10(14)11-6)16-9(13)4-3-8(12)15-2/h3-4,7H,1,5H2,2H3,(H,11,14)/b4-3+/t7-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate has a molecular weight of 225.20 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 122487337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).