3-tert-butyl-1-tritylaziridin-2-one

C25H25NO — CID 11371692

IUPAC3-tert-butyl-1-tritylaziridin-2-one
SMILESCC(C)(C)C1C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO/c1-24(2,3)22-23(27)26(22)25(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18,22H,1-3H3
InChIKeyHKFYZLSGSLVPQE-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.24
Rot. Bonds4

About 3-tert-butyl-1-tritylaziridin-2-one

3-tert-butyl-1-tritylaziridin-2-one (PubChem CID 11371692) has the molecular formula C25H25NO and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-tert-butyl-1-tritylaziridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-tritylaziridin-2-one
PubChem CID11371692
Molecular FormulaC25H25NO
Molecular Weight355.48 g/mol
Exact Mass355.19
IUPAC Name3-tert-butyl-1-tritylaziridin-2-one
SMILESCC(C)(C)C1C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO/c1-24(2,3)22-23(27)26(22)25(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18,22H,1-3H3
InChIKeyHKFYZLSGSLVPQE-UHFFFAOYSA-N
XLogP5.24
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-tritylaziridin-2-one?
The IUPAC name of 3-tert-butyl-1-tritylaziridin-2-one (CID 11371692) is 3-tert-butyl-1-tritylaziridin-2-one.
What is the SMILES notation for 3-tert-butyl-1-tritylaziridin-2-one?
The canonical SMILES for 3-tert-butyl-1-tritylaziridin-2-one is CC(C)(C)C1C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-tert-butyl-1-tritylaziridin-2-one?
The InChIKey is HKFYZLSGSLVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO/c1-24(2,3)22-23(27)26(22)25(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18,22H,1-3H3.
What are the key properties of 3-tert-butyl-1-tritylaziridin-2-one?
3-tert-butyl-1-tritylaziridin-2-one has a molecular weight of 355.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-tritylaziridin-2-one is sourced from PubChem (CID 11371692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).