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

C27H28N2O — CID 102380255

IUPAC4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
SMILESC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O/c1-20-24(25-28-26(2,3)19-30-25)29(20)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t20-,24-,29?/m0/s1
InChIKeyYONAFVYIFWTRPV-IYBSEAIPSA-N
MW396.53 g/mol
LogP5.26
Rot. Bonds5

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

4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole (PubChem CID 102380255) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
PubChem CID102380255
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
SMILESC[C@H]1[C@@H](C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O/c1-20-24(25-28-26(2,3)19-30-25)29(20)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t20-,24-,29?/m0/s1
InChIKeyYONAFVYIFWTRPV-IYBSEAIPSA-N
XLogP5.26
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.26
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)-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
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

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole (CID 102380255) is 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole is C[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-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
The InChIKey is YONAFVYIFWTRPV-IYBSEAIPSA-N. The full InChI is InChI=1S/C27H28N2O/c1-20-24(25-28-26(2,3)19-30-25)29(20)27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,19H2,1-3H3/t20-,24-,29?/m0/s1.
What are the key properties of 4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole?
4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole has a molecular weight of 396.53 g/mol, XLogP of 5.26, 5 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-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole is sourced from PubChem (CID 102380255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).