tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate

C31H39NO3Si — CID 101000099

About tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate

tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate (PubChem CID 101000099) has the molecular formula C31H39NO3Si and a molecular weight of 501.74 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
• PubChem CID: 101000099
• Molecular Formula: C31H39NO3Si
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.27
• IUPAC Name: tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H]1CN1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C31H39NO3Si/c1-30(2,3)35-29(33)27-22-32(27)28(24-16-10-7-11-17-24)23-34-36(31(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3/t27-,28+,32?/m1/s1
• InChIKey: NAZYHVXDIMLQOM-OMUWIBBISA-N
• XLogP: 5.33
• TPSA: 38.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate?

The IUPAC name of tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate (CID 101000099) is tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate?

The canonical SMILES for tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CN1[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate?

The InChIKey is NAZYHVXDIMLQOM-OMUWIBBISA-N. The full InChI is InChI=1S/C31H39NO3Si/c1-30(2,3)35-29(33)27-22-32(27)28(24-16-10-7-11-17-24)23-34-36(31(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28H,22-23H2,1-6H3/t27-,28+,32?/m1/s1.

What are the key properties of tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate?

tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate has a molecular weight of 501.74 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate is sourced from PubChem (CID 101000099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).