tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane

C23H30ClNSi — CID 134984632

IUPACtert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane
SMILESC=CC[C@@]1([Si](C)(C)C(C)(C)C)[C@@H](c2ccc(Cl)cc2)N1c1ccccc1
InChIInChI=1S/C23H30ClNSi/c1-7-17-23(26(5,6)22(2,3)4)21(18-13-15-19(24)16-14-18)25(23)20-11-9-8-10-12-20/h7-16,21H,1,17H2,2-6H3/t21-,23-,25?/m1/s1
InChIKeyLTOVFOBPMIHVDQ-HDOOXHBUSA-N
MW384.04 g/mol
LogP7.26
Rot. Bonds5

About tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane

tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane (PubChem CID 134984632) has the molecular formula C23H30ClNSi and a molecular weight of 384.04 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane
PubChem CID134984632
Molecular FormulaC23H30ClNSi
Molecular Weight384.04 g/mol
Exact Mass383.18
IUPAC Nametert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane
SMILESC=CC[C@@]1([Si](C)(C)C(C)(C)C)[C@@H](c2ccc(Cl)cc2)N1c1ccccc1
InChIInChI=1S/C23H30ClNSi/c1-7-17-23(26(5,6)22(2,3)4)21(18-13-15-19(24)16-14-18)25(23)20-11-9-8-10-12-20/h7-16,21H,1,17H2,2-6H3/t21-,23-,25?/m1/s1
InChIKeyLTOVFOBPMIHVDQ-HDOOXHBUSA-N
XLogP7.26
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.04
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane (CID 134984632) is tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane is C=CC[C@@]1([Si](C)(C)C(C)(C)C)[C@@H](c2ccc(Cl)cc2)N1c1ccccc1.
What is the InChIKey of tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane?
The InChIKey is LTOVFOBPMIHVDQ-HDOOXHBUSA-N. The full InChI is InChI=1S/C23H30ClNSi/c1-7-17-23(26(5,6)22(2,3)4)21(18-13-15-19(24)16-14-18)25(23)20-11-9-8-10-12-20/h7-16,21H,1,17H2,2-6H3/t21-,23-,25?/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane?
tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane has a molecular weight of 384.04 g/mol, XLogP of 7.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-3-(4-chlorophenyl)-1-phenyl-2-prop-2-enylaziridin-2-yl]-dimethylsilane is sourced from PubChem (CID 134984632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).