3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione

C15H16N2O3 — CID 118708187

IUPAC3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C15H16N2O3/c1-2-3-8-17-13(18)9-11(15(17)19)14-10-6-4-5-7-12(10)20-16-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyCWOYWZJGEIVUSO-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.47
Rot. Bonds4

About 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione

3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione (PubChem CID 118708187) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione
PubChem CID118708187
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(c2noc3ccccc23)C1=O
InChIInChI=1S/C15H16N2O3/c1-2-3-8-17-13(18)9-11(15(17)19)14-10-6-4-5-7-12(10)20-16-14/h4-7,11H,2-3,8-9H2,1H3
InChIKeyCWOYWZJGEIVUSO-UHFFFAOYSA-N
XLogP2.47
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-5-methyl-5,7-dihydro-isoxazolo[5,4-f]indol-6-one
CID 44396760
2-(1,2-benzoxazol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 1482045
6-Fluoro-3-(1-propylpiperidin-4-yl)-1,2-benzoxazole
CID 54434812
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-propylbenzamide
CID 152797966
N-(cyclopropylmethyl)-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzamide
CID 162653322
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-N-propan-2-ylbenzamide
CID 162672738
1,2-Benzisoxazole-3-acetamide
CID 323639
2-(5-Methyl-1,2-benzoxazol-3-YL)-1-(4-phenylpiperazin-1-YL)ethan-1-one
CID 16017677
N-methyl-2-(5-methyl-1,2-benzoxazol-3-yl)-N-phenylacetamide
CID 16017712
2-(5-phenyl-1,2-oxazol-3-yl)-N-propylacetamide
CID 16878272
2-(5-phenyl-1,2-oxazol-3-yl)-N-propan-2-ylacetamide
CID 16878274
N,N-dipentyl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 54577605

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione (CID 118708187) is 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione is CCCCN1C(=O)CC(c2noc3ccccc23)C1=O.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione?
The InChIKey is CWOYWZJGEIVUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-8-17-13(18)9-11(15(17)19)14-10-6-4-5-7-12(10)20-16-14/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione?
3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione has a molecular weight of 272.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-1-butylpyrrolidine-2,5-dione is sourced from PubChem (CID 118708187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).