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

C28H30N2O — CID 102380258

IUPAC2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O/c1-4-24-25(26-29-27(2,3)20-31-26)30(24)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,4,20H2,1-3H3/t24-,25-,30?/m0/s1
InChIKeyPKDFOKAZSRJTPR-IGSIKQDTSA-N
MW410.56 g/mol
LogP5.65
Rot. Bonds6

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

2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102380258) has the molecular formula C28H30N2O and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102380258
Molecular FormulaC28H30N2O
Molecular Weight410.56 g/mol
Exact Mass410.24
IUPAC Name2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O/c1-4-24-25(26-29-27(2,3)20-31-26)30(24)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,4,20H2,1-3H3/t24-,25-,30?/m0/s1
InChIKeyPKDFOKAZSRJTPR-IGSIKQDTSA-N
XLogP5.65
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102380258) is 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is PKDFOKAZSRJTPR-IGSIKQDTSA-N. The full InChI is InChI=1S/C28H30N2O/c1-4-24-25(26-29-27(2,3)20-31-26)30(24)28(21-14-8-5-9-15-21,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-19,24-25H,4,20H2,1-3H3/t24-,25-,30?/m0/s1.
What are the key properties of 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 410.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102380258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).