[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

C17H29NO4SSi — CID 59051238

IUPAC[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H29NO4SSi/c1-13-7-9-14(10-8-13)23(20,21)18-15(11-19)16(18)12-22-24(5,6)17(2,3)4/h7-10,15-16,19H,11-12H2,1-6H3/t15-,16-,18?/m0/s1
InChIKeyWEKZGRATPGFOOO-MZQXSQAVSA-N
MW371.58 g/mol
LogP2.75
Rot. Bonds6

About [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (PubChem CID 59051238) has the molecular formula C17H29NO4SSi and a molecular weight of 371.58 g/mol. Its IUPAC name is [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
PubChem CID59051238
Molecular FormulaC17H29NO4SSi
Molecular Weight371.58 g/mol
Exact Mass371.16
IUPAC Name[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C17H29NO4SSi/c1-13-7-9-14(10-8-13)23(20,21)18-15(11-19)16(18)12-22-24(5,6)17(2,3)4/h7-10,15-16,19H,11-12H2,1-6H3/t15-,16-,18?/m0/s1
InChIKeyWEKZGRATPGFOOO-MZQXSQAVSA-N
XLogP2.75
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methanol
CID 58639775
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane
CID 102079275
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The IUPAC name of [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (CID 59051238) is [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The canonical SMILES for [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@@H](CO)[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The InChIKey is WEKZGRATPGFOOO-MZQXSQAVSA-N. The full InChI is InChI=1S/C17H29NO4SSi/c1-13-7-9-14(10-8-13)23(20,21)18-15(11-19)16(18)12-22-24(5,6)17(2,3)4/h7-10,15-16,19H,11-12H2,1-6H3/t15-,16-,18?/m0/s1.
What are the key properties of [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol has a molecular weight of 371.58 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is sourced from PubChem (CID 59051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).