(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C24H33N3O5SSi — CID 57258346

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CSc2ccncc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H33N3O5SSi/c1-24(2,3)34(4,5)32-21-14-20(17-33-22-10-12-25-13-11-22)26(15-21)23(28)31-16-18-6-8-19(9-7-18)27(29)30/h6-13,20-21H,14-17H2,1-5H3/t20-,21+/m0/s1
InChIKeyYZSPJAXCYFHECG-LEWJYISDSA-N
MW503.70 g/mol
LogP5.88
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 57258346) has the molecular formula C24H33N3O5SSi and a molecular weight of 503.70 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID57258346
Molecular FormulaC24H33N3O5SSi
Molecular Weight503.70 g/mol
Exact Mass503.19
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CSc2ccncc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H33N3O5SSi/c1-24(2,3)34(4,5)32-21-14-20(17-33-22-10-12-25-13-11-22)26(15-21)23(28)31-16-18-6-8-19(9-7-18)27(29)30/h6-13,20-21H,14-17H2,1-5H3/t20-,21+/m0/s1
InChIKeyYZSPJAXCYFHECG-LEWJYISDSA-N
XLogP5.88
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 55.88
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'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57291745
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2,2-dimethylhydrazinyl)ethyl]pyrrolidine-1-carboxylate
CID 18641471
(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
CID 57102713
2-[[2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid
CID 67664457
2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid
CID 67726960
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57093515
(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 18638798
(4-nitrophenyl)methyl (2S,4R)-2-[4-(acetyloxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 57006913
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 57323164

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 57258346) is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](CSc2ccncc2)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is YZSPJAXCYFHECG-LEWJYISDSA-N. The full InChI is InChI=1S/C24H33N3O5SSi/c1-24(2,3)34(4,5)32-21-14-20(17-33-22-10-12-25-13-11-22)26(15-21)23(28)31-16-18-6-8-19(9-7-18)27(29)30/h6-13,20-21H,14-17H2,1-5H3/t20-,21+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 503.70 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57258346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).