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

C13H17NO5 — CID 122487329

IUPAC4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C13H17NO5/c1-8-7-9(12(17)14-8)18-10(15)5-6-11(16)19-13(2,3)4/h5-6,9H,1,7H2,2-4H3,(H,14,17)/b6-5+
InChIKeyUGTVMGQLHYJJCU-AATRIKPKSA-N
MW267.28 g/mol
LogP0.83
Rot. Bonds3

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

4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 122487329) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID122487329
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C13H17NO5/c1-8-7-9(12(17)14-8)18-10(15)5-6-11(16)19-13(2,3)4/h5-6,9H,1,7H2,2-4H3,(H,14,17)/b6-5+
InChIKeyUGTVMGQLHYJJCU-AATRIKPKSA-N
XLogP0.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 122487329) is 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is UGTVMGQLHYJJCU-AATRIKPKSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8-7-9(12(17)14-8)18-10(15)5-6-11(16)19-13(2,3)4/h5-6,9H,1,7H2,2-4H3,(H,14,17)/b6-5+.
What are the key properties of 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 267.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).