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

C34H34N2O2 — CID 102380266

IUPAC(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
SMILESCC1(C)COC([C@@H]2[C@H]([C@](C)(O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C34H34N2O2/c1-32(2)24-38-31(35-32)29-30(33(3,37)25-16-8-4-9-17-25)36(29)34(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23,29-30,37H,24H2,1-3H3/t29-,30+,33+,36?/m0/s1
InChIKeyBPEKYCMRPHOUBR-XRWCHPQBSA-N
MW502.66 g/mol
LogP6.15
Rot. Bonds7

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

(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol (PubChem CID 102380266) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
PubChem CID102380266
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol
SMILESCC1(C)COC([C@@H]2[C@H]([C@](C)(O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C34H34N2O2/c1-32(2)24-38-31(35-32)29-30(33(3,37)25-16-8-4-9-17-25)36(29)34(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23,29-30,37H,24H2,1-3H3/t29-,30+,33+,36?/m0/s1
InChIKeyBPEKYCMRPHOUBR-XRWCHPQBSA-N
XLogP6.15
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.15
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

diphenyl-[(2S)-1-tritylaziridin-2-yl]methanol
CID 10972689
2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380256
[(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
(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
[(2R)-1-benzhydrylaziridin-2-yl]-diphenylmethanol
CID 11728896

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol?
The IUPAC name of (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol (CID 102380266) is (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol.
What is the SMILES notation for (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol?
The canonical SMILES for (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol is CC1(C)COC([C@@H]2[C@H]([C@](C)(O)c3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol?
The InChIKey is BPEKYCMRPHOUBR-XRWCHPQBSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-32(2)24-38-31(35-32)29-30(33(3,37)25-16-8-4-9-17-25)36(29)34(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23,29-30,37H,24H2,1-3H3/t29-,30+,33+,36?/m0/s1.
What are the key properties of (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol?
(1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol has a molecular weight of 502.66 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3S)-3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-1-phenylethanol is sourced from PubChem (CID 102380266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).