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

C16H21NO2 — CID 15402864

IUPAC2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc([C@@]2(C)O[C@]2(C)C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C16H21NO2/c1-11-6-8-12(9-7-11)15(4)16(5,19-15)13-17-14(2,3)10-18-13/h6-9H,10H2,1-5H3/t15-,16-/m1/s1
InChIKeyLKAKYVXCCTWKLM-HZPDHXFCSA-N
MW259.35 g/mol
LogP3.21
Rot. Bonds2

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

2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 15402864) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID15402864
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc([C@@]2(C)O[C@]2(C)C2=NC(C)(C)CO2)cc1
InChIInChI=1S/C16H21NO2/c1-11-6-8-12(9-7-11)15(4)16(5,19-15)13-17-14(2,3)10-18-13/h6-9H,10H2,1-5H3/t15-,16-/m1/s1
InChIKeyLKAKYVXCCTWKLM-HZPDHXFCSA-N
XLogP3.21
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.21
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

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
2-(4-tert-butylphenyl)-4,4-dimethyl-5H-1,3-oxazole chloride
CID 45108880
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 15402864) is 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is Cc1ccc([C@@]2(C)O[C@]2(C)C2=NC(C)(C)CO2)cc1.
What is the InChIKey of 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is LKAKYVXCCTWKLM-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-6-8-12(9-7-11)15(4)16(5,19-15)13-17-14(2,3)10-18-13/h6-9H,10H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 259.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 15402864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).