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

C33H32N2O — CID 102380256

IUPAC2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2[C@H](Cc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H32N2O/c1-32(2)24-36-31(34-32)30-29(23-25-15-7-3-8-16-25)35(30)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-,35?/m0/s1
InChIKeyUNESCJSVCSJMNL-ATWHQSCISA-N
MW472.63 g/mol
LogP6.48
Rot. Bonds7

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

2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 102380256) has the molecular formula C33H32N2O and a molecular weight of 472.63 g/mol. Its IUPAC name is 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID102380256
Molecular FormulaC33H32N2O
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Name2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC([C@@H]2[C@H](Cc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H32N2O/c1-32(2)24-36-31(34-32)30-29(23-25-15-7-3-8-16-25)35(30)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-,35?/m0/s1
InChIKeyUNESCJSVCSJMNL-ATWHQSCISA-N
XLogP6.48
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.48
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

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
tributyl-[(2R,3S)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]stannane
CID 49855348
2-(1-Tritylaziridin-2-yl)-4,5-dihydro-1,3-oxazole
CID 91407611
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
2-[(2S,3S)-3-ethyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380258
4,4-dimethyl-2-[(2S,3S)-3-prop-2-enyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 102380259
4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole
CID 134836521
(2S,3R)-2-(methoxymethoxymethyl)-3-phenyl-1-tritylaziridine
CID 134985606
3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
CID 134998508

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole (CID 102380256) is 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC([C@@H]2[C@H](Cc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is UNESCJSVCSJMNL-ATWHQSCISA-N. The full InChI is InChI=1S/C33H32N2O/c1-32(2)24-36-31(34-32)30-29(23-25-15-7-3-8-16-25)35(30)33(26-17-9-4-10-18-26,27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-22,29-30H,23-24H2,1-2H3/t29-,30-,35?/m0/s1.
What are the key properties of 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 472.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 102380256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).