S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate

C18H26N2O5SSi — CID 173407322

IUPACS-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1NC(=O)[C@H]1SC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H26N2O5SSi/c1-18(2,3)27(4,5)25-11-10-14-15(16(21)19-14)26-17(22)12-6-8-13(9-7-12)20(23)24/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyMZPRTHSFTPXLOG-CABCVRRESA-N
MW410.57 g/mol
LogP3.75
Rot. Bonds7

About S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate

S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate (PubChem CID 173407322) has the molecular formula C18H26N2O5SSi and a molecular weight of 410.57 g/mol. Its IUPAC name is S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
PubChem CID173407322
Molecular FormulaC18H26N2O5SSi
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC NameS-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H]1NC(=O)[C@H]1SC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H26N2O5SSi/c1-18(2,3)27(4,5)25-11-10-14-15(16(21)19-14)26-17(22)12-6-8-13(9-7-12)20(23)24/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyMZPRTHSFTPXLOG-CABCVRRESA-N
XLogP3.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
1-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-nitrobenzene-1,2-diamine
CID 168827188
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
(5S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 124735581
(4-nitrophenyl)methyl (5R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-formyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18607660
(4-nitrophenyl)methyl 2-[(3S,4R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-prop-2-enylsulfanylazetidin-1-yl]acetate
CID 70432506
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369
[(2E)-2-[1-[tert-butyl(dimethyl)silyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-ylidene]propyl] (4-nitrophenyl)methyl carbonate
CID 70535346
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
(2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoic acid
CID 20590860
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-nitrophenyl)pyrrolidin-2-one
CID 11268145

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate?
The IUPAC name of S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate (CID 173407322) is S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate.
What is the SMILES notation for S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate?
The canonical SMILES for S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate is CC(C)(C)[Si](C)(C)OCC[C@H]1NC(=O)[C@H]1SC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate?
The InChIKey is MZPRTHSFTPXLOG-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O5SSi/c1-18(2,3)27(4,5)25-11-10-14-15(16(21)19-14)26-17(22)12-6-8-13(9-7-12)20(23)24/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate?
S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate has a molecular weight of 410.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl] 4-nitrobenzenecarbothioate is sourced from PubChem (CID 173407322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).