4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole

C16H22N2O — CID 134836521

IUPAC4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2CN2C(C)(C)c2ccccc2)=N1
InChIInChI=1S/C16H22N2O/c1-15(2)11-19-14(17-15)13-10-18(13)16(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18?/m0/s1
InChIKeyQAQMIKAYJKCCLR-FVRDMJKUSA-N
MW258.37 g/mol
LogP2.81
Rot. Bonds3

About 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole

4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole (PubChem CID 134836521) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole
PubChem CID134836521
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2CN2C(C)(C)c2ccccc2)=N1
InChIInChI=1S/C16H22N2O/c1-15(2)11-19-14(17-15)13-10-18(13)16(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18?/m0/s1
InChIKeyQAQMIKAYJKCCLR-FVRDMJKUSA-N
XLogP2.81
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.81
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

3-Benzyl-2-ethyl-5-methyl-4,5-dihydro-1,3-oxazol-3-ium iodide
CID 12497812
4,4-dimethyl-2-[(2S)-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 17747928
tributyl-[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]stannane
CID 17747990
2-(1-Tritylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
CID 91407611
2-(1-Benzylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
CID 91616257
4,4-dimethyl-2-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101789576
4,4-dimethyl-2-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-5H-1,3-oxazole
CID 101789577
2-[(2R)-2-deuterio-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101789581
2-[(2S)-2-deuterio-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101789582
2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380253
[(2S,3R)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-trimethylsilane
CID 102380254
4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 102380255

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole (CID 134836521) is 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole is CC1(C)COC([C@@H]2CN2C(C)(C)c2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole?
The InChIKey is QAQMIKAYJKCCLR-FVRDMJKUSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2)11-19-14(17-15)13-10-18(13)16(3,4)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/t13-,18?/m0/s1.
What are the key properties of 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole has a molecular weight of 258.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 134836521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).