1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate

C10H11NO6 — CID 88748317

IUPAC1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate
SMILESCC(=O)OC(=O)/C=C\C(=O)ON1CCCC1=O
InChIInChI=1S/C10H11NO6/c1-7(12)16-9(14)4-5-10(15)17-11-6-2-3-8(11)13/h4-5H,2-3,6H2,1H3/b5-4-
InChIKeyPYEJYFPFRFOMAH-PLNGDYQASA-N
MW241.20 g/mol
LogP-0.29
Rot. Bonds3

About 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate

1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate (PubChem CID 88748317) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate
PubChem CID88748317
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate
SMILESCC(=O)OC(=O)/C=C\C(=O)ON1CCCC1=O
InChIInChI=1S/C10H11NO6/c1-7(12)16-9(14)4-5-10(15)17-11-6-2-3-8(11)13/h4-5H,2-3,6H2,1H3/b5-4-
InChIKeyPYEJYFPFRFOMAH-PLNGDYQASA-N
XLogP-0.29
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate (CID 88748317) is 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate is CC(=O)OC(=O)/C=C\C(=O)ON1CCCC1=O.
What is the InChIKey of 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate?
The InChIKey is PYEJYFPFRFOMAH-PLNGDYQASA-N. The full InChI is InChI=1S/C10H11NO6/c1-7(12)16-9(14)4-5-10(15)17-11-6-2-3-8(11)13/h4-5H,2-3,6H2,1H3/b5-4-.
What are the key properties of 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate?
1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate has a molecular weight of 241.20 g/mol, XLogP of -0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 4-O-(2-oxopyrrolidin-1-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 88748317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).