3-butoxypyrrolidine-2,5-dione

C8H13NO3 — CID 12550587

IUPAC3-butoxypyrrolidine-2,5-dione
SMILESCCCCOC1CC(=O)NC1=O
InChIInChI=1S/C8H13NO3/c1-2-3-4-12-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyTZCVVAVEURUKHX-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds4

About 3-butoxypyrrolidine-2,5-dione

3-butoxypyrrolidine-2,5-dione (PubChem CID 12550587) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-butoxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-butoxypyrrolidine-2,5-dione
PubChem CID12550587
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-butoxypyrrolidine-2,5-dione
SMILESCCCCOC1CC(=O)NC1=O
InChIInChI=1S/C8H13NO3/c1-2-3-4-12-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyTZCVVAVEURUKHX-UHFFFAOYSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxypyrrolidine-2,5-dione?
The IUPAC name of 3-butoxypyrrolidine-2,5-dione (CID 12550587) is 3-butoxypyrrolidine-2,5-dione.
What is the SMILES notation for 3-butoxypyrrolidine-2,5-dione?
The canonical SMILES for 3-butoxypyrrolidine-2,5-dione is CCCCOC1CC(=O)NC1=O.
What is the InChIKey of 3-butoxypyrrolidine-2,5-dione?
The InChIKey is TZCVVAVEURUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-12-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 3-butoxypyrrolidine-2,5-dione?
3-butoxypyrrolidine-2,5-dione has a molecular weight of 171.20 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxypyrrolidine-2,5-dione is sourced from PubChem (CID 12550587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).