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

C31H36N2O2 — CID 134998508

IUPAC3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)C1C(C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-5-30(34,6-2)27-26(28-32-29(3,4)22-35-28)33(27)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,34H,5-6,22H2,1-4H3
InChIKeyYKDPARRDDICBRF-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.79
Rot. Bonds8

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

3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol (PubChem CID 134998508) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol.

Molecular Properties

Compound Name3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
PubChem CID134998508
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol
SMILESCCC(O)(CC)C1C(C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N2O2/c1-5-30(34,6-2)27-26(28-32-29(3,4)22-35-28)33(27)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,34H,5-6,22H2,1-4H3
InChIKeyYKDPARRDDICBRF-UHFFFAOYSA-N
XLogP5.79
TPSA44.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.79
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
[(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-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
4,4-dimethyl-2-[(2S)-1-(2-phenylpropan-2-yl)aziridin-2-yl]-5H-1,3-oxazole
CID 134836521
(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]-2,2-dimethylpropan-1-ol
CID 134999019

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol?
The IUPAC name of 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol (CID 134998508) is 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol.
What is the SMILES notation for 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol?
The canonical SMILES for 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol is CCC(O)(CC)C1C(C2=NC(C)(C)CO2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol?
The InChIKey is YKDPARRDDICBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-5-30(34,6-2)27-26(28-32-29(3,4)22-35-28)33(27)31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26-27,34H,5-6,22H2,1-4H3.
What are the key properties of 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol?
3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol has a molecular weight of 468.64 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]pentan-3-ol is sourced from PubChem (CID 134998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).