4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole

C13H15NO2 — CID 135024415

IUPAC4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(C2(c3ccccc3)CO2)=N1
InChIInChI=1S/C13H15NO2/c1-12(2)8-15-11(14-12)13(9-16-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKOAPKGNKCSCACC-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.12
Rot. Bonds2

About 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole

4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole (PubChem CID 135024415) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole
PubChem CID135024415
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole
SMILESCC1(C)COC(C2(c3ccccc3)CO2)=N1
InChIInChI=1S/C13H15NO2/c1-12(2)8-15-11(14-12)13(9-16-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKOAPKGNKCSCACC-UHFFFAOYSA-N
XLogP2.12
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-2-phenyl-2-oxazoline
CID 289239
4,4-Dimethyl-2-(2-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 10487889
carbon monoxide;chromium;4,4-dimethyl-2-(2-methylphenyl)-5H-1,3-oxazole
CID 11823541
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
(4S)-4-propan-2-yl-2-[(2R)-3,3,4,4-tetramethyl-2-phenyloxetan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134927603
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
4-Methoxy-2-phenyl-4,5-dihydrooxazole
CID 45091247
2-(2-ethylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 85943697
4,5-Dihydro-4,4-dimethyl-2-M-tolyloxazole
CID 10631508
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697
2-Vinylphenyl-4,4-dimethyl-2-oxazoline
CID 11084874
(4S)-2-[(2S,3R)-2-methyl-3-phenyloxiran-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11322544

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole (CID 135024415) is 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole is CC1(C)COC(C2(c3ccccc3)CO2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole?
The InChIKey is KOAPKGNKCSCACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-12(2)8-15-11(14-12)13(9-16-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole?
4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole has a molecular weight of 217.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-phenyloxiran-2-yl)-5H-1,3-oxazole is sourced from PubChem (CID 135024415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).