tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate

C21H32F3NO3Si — CID 86613771

IUPACtert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17+,25?/m0/s1
InChIKeyFESHEJBQUYDIRX-WAPIFTKLSA-N
MW431.57 g/mol
LogP6.39
Rot. Bonds4

About tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate

tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate (PubChem CID 86613771) has the molecular formula C21H32F3NO3Si and a molecular weight of 431.57 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
PubChem CID86613771
Molecular FormulaC21H32F3NO3Si
Molecular Weight431.57 g/mol
Exact Mass431.21
IUPAC Nametert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17+,25?/m0/s1
InChIKeyFESHEJBQUYDIRX-WAPIFTKLSA-N
XLogP6.39
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate (CID 86613771) is tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
The InChIKey is FESHEJBQUYDIRX-WAPIFTKLSA-N. The full InChI is InChI=1S/C21H32F3NO3Si/c1-19(2,3)28-18(26)25-16(13-27-29(7,8)20(4,5)6)17(25)14-9-11-15(12-10-14)21(22,23)24/h9-12,16-17H,13H2,1-8H3/t16-,17+,25?/m0/s1.
What are the key properties of tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate?
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate has a molecular weight of 431.57 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate is sourced from PubChem (CID 86613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).