(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate

C22H36N2O6SSi — CID 88650534

IUPAC(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate
SMILESCCS[C@@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[N+]1([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H36N2O6SSi/c1-8-31-21-19(16(2)30-32(6,7)22(3,4)5)13-24(21,28)14-20(25)29-15-17-9-11-18(12-10-17)23(26)27/h9-12,16,19,21H,8,13-15H2,1-7H3/t16-,19+,21-,24?/m1/s1
InChIKeyBCNFFIGDLLHXMS-IZOMLDNVSA-N
MW484.69 g/mol
LogP5.07
Rot. Bonds10

About (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate

(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate (PubChem CID 88650534) has the molecular formula C22H36N2O6SSi and a molecular weight of 484.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate
PubChem CID88650534
Molecular FormulaC22H36N2O6SSi
Molecular Weight484.69 g/mol
Exact Mass484.21
IUPAC Name(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate
SMILESCCS[C@@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[N+]1([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H36N2O6SSi/c1-8-31-21-19(16(2)30-32(6,7)22(3,4)5)13-24(21,28)14-20(25)29-15-17-9-11-18(12-10-17)23(26)27/h9-12,16,19,21H,8,13-15H2,1-7H3/t16-,19+,21-,24?/m1/s1
InChIKeyBCNFFIGDLLHXMS-IZOMLDNVSA-N
XLogP5.07
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate (CID 88650534) is (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate is CCS[C@@H]1[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[N+]1([O-])CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate?
The InChIKey is BCNFFIGDLLHXMS-IZOMLDNVSA-N. The full InChI is InChI=1S/C22H36N2O6SSi/c1-8-31-21-19(16(2)30-32(6,7)22(3,4)5)13-24(21,28)14-20(25)29-15-17-9-11-18(12-10-17)23(26)27/h9-12,16,19,21H,8,13-15H2,1-7H3/t16-,19+,21-,24?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate?
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate has a molecular weight of 484.69 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate is sourced from PubChem (CID 88650534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).