1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate

C10H13NO3 — CID 76549337

IUPAC1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate
SMILESC=CC=C(OC(C)=O)N1CCCC1=O
InChIInChI=1S/C10H13NO3/c1-3-5-10(14-8(2)12)11-7-4-6-9(11)13/h3,5H,1,4,6-7H2,2H3
InChIKeyHZAYAASZTURCQQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.20
Rot. Bonds3

About 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate

1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate (PubChem CID 76549337) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate.

Molecular Properties

Compound Name1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate
PubChem CID76549337
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate
SMILESC=CC=C(OC(C)=O)N1CCCC1=O
InChIInChI=1S/C10H13NO3/c1-3-5-10(14-8(2)12)11-7-4-6-9(11)13/h3,5H,1,4,6-7H2,2H3
InChIKeyHZAYAASZTURCQQ-UHFFFAOYSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate?
The IUPAC name of 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate (CID 76549337) is 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate.
What is the SMILES notation for 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate?
The canonical SMILES for 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate is C=CC=C(OC(C)=O)N1CCCC1=O.
What is the InChIKey of 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate?
The InChIKey is HZAYAASZTURCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-5-10(14-8(2)12)11-7-4-6-9(11)13/h3,5H,1,4,6-7H2,2H3.
What are the key properties of 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate?
1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate has a molecular weight of 195.22 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrrolidin-1-yl)buta-1,3-dienyl acetate is sourced from PubChem (CID 76549337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).