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

C14H17NO7 — CID 122487343

IUPAC4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C14H17NO7/c1-8(2)14(19)21-7-20-11(16)4-5-12(17)22-10-6-9(3)15-13(10)18/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,18)/b5-4+
InChIKeyASGKJYJVYBQFRX-SNAWJCMRSA-N
MW311.29 g/mol
LogP0.19
Rot. Bonds6

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

4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 122487343) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID122487343
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Name4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1
InChIInChI=1S/C14H17NO7/c1-8(2)14(19)21-7-20-11(16)4-5-12(17)22-10-6-9(3)15-13(10)18/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,18)/b5-4+
InChIKeyASGKJYJVYBQFRX-SNAWJCMRSA-N
XLogP0.19
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 122487343) is 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OCOC(=O)C(C)C)C(=O)N1.
What is the InChIKey of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is ASGKJYJVYBQFRX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO7/c1-8(2)14(19)21-7-20-11(16)4-5-12(17)22-10-6-9(3)15-13(10)18/h4-5,8,10H,3,6-7H2,1-2H3,(H,15,18)/b5-4+.
What are the key properties of 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 311.29 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 122487343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).