1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone

C17H17NO3 — CID 10755413

IUPAC1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(C)=O)Cc2onc(-c3ccc(C)cc3)c2C1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)16-14-8-17(11(2)19,12(3)20)9-15(14)21-18-16/h4-7H,8-9H2,1-3H3
InChIKeySSNSIEUEDHTIKG-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.91
Rot. Bonds3

About 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone

1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone (PubChem CID 10755413) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone
PubChem CID10755413
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(C)=O)Cc2onc(-c3ccc(C)cc3)c2C1
InChIInChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)16-14-8-17(11(2)19,12(3)20)9-15(14)21-18-16/h4-7H,8-9H2,1-3H3
InChIKeySSNSIEUEDHTIKG-UHFFFAOYSA-N
XLogP2.91
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone?
The IUPAC name of 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone (CID 10755413) is 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone?
The canonical SMILES for 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone is CC(=O)C1(C(C)=O)Cc2onc(-c3ccc(C)cc3)c2C1.
What is the InChIKey of 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone?
The InChIKey is SSNSIEUEDHTIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-4-6-13(7-5-10)16-14-8-17(11(2)19,12(3)20)9-15(14)21-18-16/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone?
1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone has a molecular weight of 283.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-3-(4-methylphenyl)-4,6-dihydrocyclopenta[d][1,2]oxazol-5-yl]ethanone is sourced from PubChem (CID 10755413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).