4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole

C29H30N2O — CID 102380259

IUPAC4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
SMILESC=CC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O/c1-4-14-25-26(27-30-28(2,3)21-32-27)31(25)29(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h4-13,15-20,25-26H,1,14,21H2,2-3H3/t25-,26-,31?/m0/s1
InChIKeyUWJXXHSFUAPGMA-WKEDTZOBSA-N
MW422.57 g/mol
LogP5.81
Rot. Bonds7

About 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole

4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole (PubChem CID 102380259) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
PubChem CID102380259
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
SMILESC=CC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H30N2O/c1-4-14-25-26(27-30-28(2,3)21-32-27)31(25)29(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h4-13,15-20,25-26H,1,14,21H2,2-3H3/t25-,26-,31?/m0/s1
InChIKeyUWJXXHSFUAPGMA-WKEDTZOBSA-N
XLogP5.81
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 9996682
[(2S,3R)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 132327726
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole (CID 102380259) is 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole is C=CC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The InChIKey is UWJXXHSFUAPGMA-WKEDTZOBSA-N. The full InChI is InChI=1S/C29H30N2O/c1-4-14-25-26(27-30-28(2,3)21-32-27)31(25)29(22-15-8-5-9-16-22,23-17-10-6-11-18-23)24-19-12-7-13-20-24/h4-13,15-20,25-26H,1,14,21H2,2-3H3/t25-,26-,31?/m0/s1.
What are the key properties of 4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole has a molecular weight of 422.57 g/mol, XLogP of 5.81, 7 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,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 102380259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).