2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone

C20H31N3O5SSi — CID 101194770

IUPAC2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone
SMILESCC1(C)OC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31N3O5SSi/c1-19(2,3)30(6,7)28-14-15-13-27-20(4,5)23(15)18(24)17(22-21)29(25,26)16-11-9-8-10-12-16/h8-12,15H,13-14H2,1-7H3/t15-/m0/s1
InChIKeyCSEKLWMZBBPSLW-HNNXBMFYSA-N
MW453.64 g/mol
LogP3.07
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone

2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone (PubChem CID 101194770) has the molecular formula C20H31N3O5SSi and a molecular weight of 453.64 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone
PubChem CID101194770
Molecular FormulaC20H31N3O5SSi
Molecular Weight453.64 g/mol
Exact Mass453.18
IUPAC Name2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone
SMILESCC1(C)OC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H31N3O5SSi/c1-19(2,3)30(6,7)28-14-15-13-27-20(4,5)23(15)18(24)17(22-21)29(25,26)16-11-9-8-10-12-16/h8-12,15H,13-14H2,1-7H3/t15-/m0/s1
InChIKeyCSEKLWMZBBPSLW-HNNXBMFYSA-N
XLogP3.07
TPSA109.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-diazo-1-(4-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 85374801
(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one
CID 135406577
2-(benzenesulfonyl)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindol-1-yl]ethanone
CID 10837070
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 154451568
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone (CID 101194770) is 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone is CC1(C)OC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone?
The InChIKey is CSEKLWMZBBPSLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O5SSi/c1-19(2,3)30(6,7)28-14-15-13-27-20(4,5)23(15)18(24)17(22-21)29(25,26)16-11-9-8-10-12-16/h8-12,15H,13-14H2,1-7H3/t15-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone?
2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone has a molecular weight of 453.64 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-oxazolidin-3-yl]-2-diazoethanone is sourced from PubChem (CID 101194770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).