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

C15H19NO2 — CID 15472098

IUPAC2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(c2ccc(C)cc2)O[C@]1(C)C1=NC(C)(C)CO1
InChIInChI=1S/C15H19NO2/c1-10-5-7-11(8-6-10)12-15(4,18-12)13-16-14(2,3)9-17-13/h5-8,12H,9H2,1-4H3/t12-,15+/m1/s1/i12D
InChIKeyYTEMUDYFFZLPIX-LFAAUNDUSA-N
MW246.33 g/mol
LogP3.03
Rot. Bonds2

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

2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 15472098) has the molecular formula C15H19NO2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID15472098
Molecular FormulaC15H19NO2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@]1(c2ccc(C)cc2)O[C@]1(C)C1=NC(C)(C)CO1
InChIInChI=1S/C15H19NO2/c1-10-5-7-11(8-6-10)12-15(4,18-12)13-16-14(2,3)9-17-13/h5-8,12H,9H2,1-4H3/t12-,15+/m1/s1/i12D
InChIKeyYTEMUDYFFZLPIX-LFAAUNDUSA-N
XLogP3.03
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.03
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-(4-methylphenyl)-5H-1,3-oxazole
CID 3694980
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
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
2-(4-ethenylphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 18681406
2-(3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 11033697

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 15472098) is 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is [2H][C@]1(c2ccc(C)cc2)O[C@]1(C)C1=NC(C)(C)CO1.
What is the InChIKey of 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is YTEMUDYFFZLPIX-LFAAUNDUSA-N. The full InChI is InChI=1S/C15H19NO2/c1-10-5-7-11(8-6-10)12-15(4,18-12)13-16-14(2,3)9-17-13/h5-8,12H,9H2,1-4H3/t12-,15+/m1/s1/i12D.
What are the key properties of 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 246.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 15472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).