methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate

C15H23NO4SSi — CID 10831120

IUPACmethyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C15H23NO4SSi/c1-20-15(17)14-13(12-8-6-5-7-9-12)16(14)21(18,19)10-11-22(2,3)4/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,16?/m0/s1
InChIKeyZGEBPIMPQKTONZ-NNKZFNQJSA-N
MW341.51 g/mol
LogP2.25
Rot. Bonds6

About methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate

methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate (PubChem CID 10831120) has the molecular formula C15H23NO4SSi and a molecular weight of 341.51 g/mol. Its IUPAC name is methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
PubChem CID10831120
Molecular FormulaC15H23NO4SSi
Molecular Weight341.51 g/mol
Exact Mass341.11
IUPAC Namemethyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C15H23NO4SSi/c1-20-15(17)14-13(12-8-6-5-7-9-12)16(14)21(18,19)10-11-22(2,3)4/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,16?/m0/s1
InChIKeyZGEBPIMPQKTONZ-NNKZFNQJSA-N
XLogP2.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate (CID 10831120) is methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate?
The InChIKey is ZGEBPIMPQKTONZ-NNKZFNQJSA-N. The full InChI is InChI=1S/C15H23NO4SSi/c1-20-15(17)14-13(12-8-6-5-7-9-12)16(14)21(18,19)10-11-22(2,3)4/h5-9,13-14H,10-11H2,1-4H3/t13-,14+,16?/m0/s1.
What are the key properties of methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate?
methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate has a molecular weight of 341.51 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate is sourced from PubChem (CID 10831120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).