(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol

C33H32N2O2 — CID 102380262

IUPAC(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
SMILESCC1(C)COC([C@@H]2[C@H]([C@H](O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H32N2O2/c1-32(2)23-37-31(34-32)29-28(30(36)24-15-7-3-8-16-24)35(29)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-30,36H,23H2,1-2H3/t28-,29+,30-,35?/m1/s1
InChIKeyOWTDGQNCOYKQEA-YGHQCLQSSA-N
MW488.63 g/mol
LogP5.97
Rot. Bonds7

About (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol

(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol (PubChem CID 102380262) has the molecular formula C33H32N2O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
PubChem CID102380262
Molecular FormulaC33H32N2O2
Molecular Weight488.63 g/mol
Exact Mass488.25
IUPAC Name(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
SMILESCC1(C)COC([C@@H]2[C@H]([C@H](O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C33H32N2O2/c1-32(2)23-37-31(34-32)29-28(30(36)24-15-7-3-8-16-24)35(29)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-30,36H,23H2,1-2H3/t28-,29+,30-,35?/m1/s1
InChIKeyOWTDGQNCOYKQEA-YGHQCLQSSA-N
XLogP5.97
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380256
(S)-(2,3-diphenyl-1-propylaziridin-2-yl)-phenylmethanol
CID 134836713
[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-phenylmethanol
CID 134905488
3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
CID 134998508
(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol
CID 134998520
(R)-(4-bromophenyl)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]methanol
CID 134998699
(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol
CID 134998908
(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol
CID 134999019
(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
CID 134999193
(2S)-2-(dibenzylamino)-1-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3,3-dimethyloxiran-2-yl]-3-phenylpropan-1-ol
CID 135024481
(S)-[(2R,3R)-1-tert-butyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 139039670
(R)-[(2R,3S)-1-benzyl-2,3-diphenylaziridin-2-yl]-phenylmethanol
CID 162413162

Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol?
The IUPAC name of (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol (CID 102380262) is (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol?
The canonical SMILES for (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol is CC1(C)COC([C@@H]2[C@H]([C@H](O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol?
The InChIKey is OWTDGQNCOYKQEA-YGHQCLQSSA-N. The full InChI is InChI=1S/C33H32N2O2/c1-32(2)23-37-31(34-32)29-28(30(36)24-15-7-3-8-16-24)35(29)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-22,28-30,36H,23H2,1-2H3/t28-,29+,30-,35?/m1/s1.
What are the key properties of (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol?
(R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol has a molecular weight of 488.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-phenylmethanol is sourced from PubChem (CID 102380262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).