[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate

C10H13NO4 — CID 11085091

IUPAC[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESC=CCCN1C(=O)C[C@H](OC(C)=O)C1=O
InChIInChI=1S/C10H13NO4/c1-3-4-5-11-9(13)6-8(10(11)14)15-7(2)12/h3,8H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyYFGWEXOVPXWPDS-QMMMGPOBSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds4

About [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate

[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate (PubChem CID 11085091) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate
PubChem CID11085091
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate
SMILESC=CCCN1C(=O)C[C@H](OC(C)=O)C1=O
InChIInChI=1S/C10H13NO4/c1-3-4-5-11-9(13)6-8(10(11)14)15-7(2)12/h3,8H,1,4-6H2,2H3/t8-/m0/s1
InChIKeyYFGWEXOVPXWPDS-QMMMGPOBSA-N
XLogP0.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate (CID 11085091) is [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate is C=CCCN1C(=O)C[C@H](OC(C)=O)C1=O.
What is the InChIKey of [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate?
The InChIKey is YFGWEXOVPXWPDS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-4-5-11-9(13)6-8(10(11)14)15-7(2)12/h3,8H,1,4-6H2,2H3/t8-/m0/s1.
What are the key properties of [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate?
[(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate has a molecular weight of 211.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-but-3-enyl-2,5-dioxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 11085091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).