(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium

C21H31N4O7SSi+ — CID 11092438

IUPAC(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1S(=O)C/C([N+]#N)=C(/O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N4O7SSi/c1-13(32-34(5,6)21(2,3)4)17-18(26)23-19(17)33(30)12-16(24-22)20(27)31-11-14-7-9-15(10-8-14)25(28)29/h7-10,13,17,19H,11-12H2,1-6H3,(H-,23,26,27)/p+1/b20-16+/t13-,17+,19-,33?/m1/s1
InChIKeySWVXHTGKOOKPIA-HINOGQKSSA-O
MW511.65 g/mol
LogP3.92
Rot. Bonds10

About (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium

(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium (PubChem CID 11092438) has the molecular formula C21H31N4O7SSi+ and a molecular weight of 511.65 g/mol. Its IUPAC name is (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium
PubChem CID11092438
Molecular FormulaC21H31N4O7SSi+
Molecular Weight511.65 g/mol
Exact Mass511.17
IUPAC Name(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1S(=O)C/C([N+]#N)=C(/O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N4O7SSi/c1-13(32-34(5,6)21(2,3)4)17-18(26)23-19(17)33(30)12-16(24-22)20(27)31-11-14-7-9-15(10-8-14)25(28)29/h7-10,13,17,19H,11-12H2,1-6H3,(H-,23,26,27)/p+1/b20-16+/t13-,17+,19-,33?/m1/s1
InChIKeySWVXHTGKOOKPIA-HINOGQKSSA-O
XLogP3.92
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium?
The IUPAC name of (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium (CID 11092438) is (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium.
What is the SMILES notation for (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium?
The canonical SMILES for (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1S(=O)C/C([N+]#N)=C(/O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium?
The InChIKey is SWVXHTGKOOKPIA-HINOGQKSSA-O. The full InChI is InChI=1S/C21H30N4O7SSi/c1-13(32-34(5,6)21(2,3)4)17-18(26)23-19(17)33(30)12-16(24-22)20(27)31-11-14-7-9-15(10-8-14)25(28)29/h7-10,13,17,19H,11-12H2,1-6H3,(H-,23,26,27)/p+1/b20-16+/t13-,17+,19-,33?/m1/s1.
What are the key properties of (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium?
(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium has a molecular weight of 511.65 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium is sourced from PubChem (CID 11092438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).