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

C21H34N2O6SSi — CID 22874036

IUPAC(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CSCCO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H34N2O6SSi/c1-21(2,3)31(4,5)29-19-12-18(15-30-11-10-24)22(13-19)20(25)28-14-16-6-8-17(9-7-16)23(26)27/h6-9,18-19,24H,10-15H2,1-5H3/t18-,19-/m0/s1
InChIKeySVKWRLZWOCTJFI-OALUTQOASA-N
MW470.66 g/mol
LogP4.42
Rot. Bonds9

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

(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 22874036) has the molecular formula C21H34N2O6SSi and a molecular weight of 470.66 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID22874036
Molecular FormulaC21H34N2O6SSi
Molecular Weight470.66 g/mol
Exact Mass470.19
IUPAC Name(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CSCCO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H34N2O6SSi/c1-21(2,3)31(4,5)29-19-12-18(15-30-11-10-24)22(13-19)20(25)28-14-16-6-8-17(9-7-16)23(26)27/h6-9,18-19,24H,10-15H2,1-5H3/t18-,19-/m0/s1
InChIKeySVKWRLZWOCTJFI-OALUTQOASA-N
XLogP4.42
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57258346
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
(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
(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
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 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-(2-aminoethylsulfanylmethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 57315103
(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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 22874036) is (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H](CSCCO)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is SVKWRLZWOCTJFI-OALUTQOASA-N. The full InChI is InChI=1S/C21H34N2O6SSi/c1-21(2,3)31(4,5)29-19-12-18(15-30-11-10-24)22(13-19)20(25)28-14-16-6-8-17(9-7-16)23(26)27/h6-9,18-19,24H,10-15H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 470.66 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22874036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).