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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Related Compounds

diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
3-(4-chlorophenyl)-6-methyl-5,7-dihydro-4H-1,2-benzoxazole-6-carboxylic acid
CID 19899043
3-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridine
CID 84647150
4-amino-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 66598652
4-methyl-3,5-bis(4-methylphenyl)-1,2-oxazole
CID 19585809
(2R)-N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
CID 95201830
1-(2-acetyl-5-hydroxy-4,7-dimethyl-1,3-dihydroinden-2-yl)ethanone
CID 101462370
3-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
CID 16790066
5,6-dimethyl-3-phenyl-4,7-dihydro-1,2-benzoxazole
CID 14929766
1-[3-methyl-4-(4-methylphenyl)-1,2-oxazol-5-yl]ethanone
CID 131513513
5-chloro-3-(4-methylphenyl)-1,2-oxazole-4-carbaldehyde
CID 75359365
N-(4-chlorophenyl)-N,5-dimethyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 46232569

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).