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

C34H34N2O3 — CID 134998908

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

(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol (PubChem CID 134998908) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol.

Molecular Properties

• Compound Name: (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol
• PubChem CID: 134998908
• Molecular Formula: C34H34N2O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.26
• IUPAC Name: (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol
• SMILES: COc1ccc([C@@H](O)C2C(C3=NC(C)(C)CO3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C34H34N2O3/c1-33(2)23-39-32(35-33)30-29(31(37)24-19-21-28(38-3)22-20-24)36(30)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22,29-31,37H,23H2,1-3H3/t29?,30?,31-,36?/m1/s1
• InChIKey: YJARQPHBFGFZDV-VNHMYTLDSA-N
• XLogP: 5.98
• TPSA: 54.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol?

The IUPAC name of (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol (CID 134998908) is (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol.

What is the SMILES notation for (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol?

The canonical SMILES for (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol is COc1ccc([C@@H](O)C2C(C3=NC(C)(C)CO3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol?

The InChIKey is YJARQPHBFGFZDV-VNHMYTLDSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-33(2)23-39-32(35-33)30-29(31(37)24-19-21-28(38-3)22-20-24)36(30)34(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22,29-31,37H,23H2,1-3H3/t29?,30?,31-,36?/m1/s1.

What are the key properties of (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol?

(R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol has a molecular weight of 518.66 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-tritylaziridin-2-yl]-(4-methoxyphenyl)methanol is sourced from PubChem (CID 134998908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).