2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

C16H21NO2 — CID 10730005

IUPAC2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H21NO2/c1-5-16(14-17-15(3,4)10-18-14)13(19-16)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-,16+/m0/s1
InChIKeyGBFHRBYSCNICQW-XJKSGUPXSA-N
MW259.35 g/mol
LogP3.42
Rot. Bonds3

About 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole

2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 10730005) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID10730005
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H21NO2/c1-5-16(14-17-15(3,4)10-18-14)13(19-16)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-,16+/m0/s1
InChIKeyGBFHRBYSCNICQW-XJKSGUPXSA-N
XLogP3.42
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Decylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519401
2-(4-Heptylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519398
2-(4-Octylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519399
2-(4-Nonylphenyl)-4,5-dihydro-1,3-oxazole
CID 132519400
trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
CID 134919510
(4S,5S)-2-[(2S)-3,3-bis(4-methylphenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101717471
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20625405
2-(4-Ethyl-2-fluorophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 45095421
2-(2-fluoro-4-pent-3-enylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 73690190
2-(4-(Tert-butyl)phenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 320072

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 10730005) is 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC[C@@]1(C2=NC(C)(C)CO2)O[C@H]1c1ccc(C)cc1.
What is the InChIKey of 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is GBFHRBYSCNICQW-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-16(14-17-15(3,4)10-18-14)13(19-16)12-8-6-11(2)7-9-12/h6-9,13H,5,10H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 259.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 10730005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).