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

C26H26N2O — CID 102380253

IUPAC2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c1-25(2)19-29-24(27-25)23-18-28(23)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,18-19H2,1-2H3/t23-,28?/m0/s1/i18D/t18-,23-,28?
InChIKeyZCPPIWUINWGAKX-HTATYHQASA-N
MW383.51 g/mol
LogP4.87
Rot. Bonds5

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

2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102380253) has the molecular formula C26H26N2O and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102380253
Molecular FormulaC26H26N2O
Molecular Weight383.51 g/mol
Exact Mass383.21
IUPAC Name2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILES[2H][C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c1-25(2)19-29-24(27-25)23-18-28(23)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,18-19H2,1-2H3/t23-,28?/m0/s1/i18D/t18-,23-,28?
InChIKeyZCPPIWUINWGAKX-HTATYHQASA-N
XLogP4.87
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.87
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

Trifenmorph
CID 14993
[(2S,3S)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 9996682
((2S)-1-(triphenylmethyl)aziridin-2-yl)methanol
CID 10403433
[(2R)-1-(Triphenylmethyl)aziridin-2-YL]methanol
CID 124514979
[(2S,3R)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 132327726
[1-(Triphenylmethyl)aziridin-2-yl]methanol
CID 15305845
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
4,4-dimethyl-2-[(2R,3S)-3-phenylsulfanyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 17747991
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102380253) is 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is [2H][C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ZCPPIWUINWGAKX-HTATYHQASA-N. The full InChI is InChI=1S/C26H26N2O/c1-25(2)19-29-24(27-25)23-18-28(23)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23H,18-19H2,1-2H3/t23-,28?/m0/s1/i18D/t18-,23-,28?.
What are the key properties of 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 383.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102380253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).