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

C31H36N2O2 — CID 134999019

IUPAC(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC1(C)COC(C2C([C@H](O)C(C)(C)C)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C31H36N2O2/c1-29(2,3)27(34)25-26(28-32-30(4,5)21-35-28)33(25)31(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27,34H,21H2,1-5H3/t25?,26?,27-,33?/m0/s1
InChIKeyBLPCJZXLDRVLDX-YHNDEUFGSA-N
MW468.64 g/mol
LogP5.65
Rot. Bonds6

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

(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 134999019) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID134999019
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC1(C)COC(C2C([C@H](O)C(C)(C)C)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C31H36N2O2/c1-29(2,3)27(34)25-26(28-32-30(4,5)21-35-28)33(25)31(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27,34H,21H2,1-5H3/t25?,26?,27-,33?/m0/s1
InChIKeyBLPCJZXLDRVLDX-YHNDEUFGSA-N
XLogP5.65
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.65
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

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-[(2S,3S)-3-deuterio-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380253
4,4-dimethyl-2-[(2S,3S)-3-methyl-1-tritylaziridin-2-yl]-5H-1,3-oxazole
CID 102380255
2-[(2S,3S)-3-benzyl-1-tritylaziridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 102380256
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol (CID 134999019) is (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol is CC1(C)COC(C2C([C@H](O)C(C)(C)C)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is BLPCJZXLDRVLDX-YHNDEUFGSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-29(2,3)27(34)25-26(28-32-30(4,5)21-35-28)33(25)31(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25-27,34H,21H2,1-5H3/t25?,26?,27-,33?/m0/s1.
What are the key properties of (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol?
(1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 468.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 134999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).