(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

C22H32N4O7Si — CID 57093515

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Cn2c(O)c[nH]c2=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H32N4O7Si/c1-22(2,3)34(4,5)33-18-10-17(12-25-19(27)11-23-20(25)28)24(13-18)21(29)32-14-15-6-8-16(9-7-15)26(30)31/h6-9,11,17-18,27H,10,12-14H2,1-5H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyHEXCBKGDEUKYII-ZWKOTPCHSA-N
MW492.61 g/mol
LogP3.59
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 57093515) has the molecular formula C22H32N4O7Si and a molecular weight of 492.61 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID57093515
Molecular FormulaC22H32N4O7Si
Molecular Weight492.61 g/mol
Exact Mass492.20
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Cn2c(O)c[nH]c2=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H32N4O7Si/c1-22(2,3)34(4,5)33-18-10-17(12-25-19(27)11-23-20(25)28)24(13-18)21(29)32-14-15-6-8-16(9-7-15)26(30)31/h6-9,11,17-18,27H,10,12-14H2,1-5H3,(H,23,28)/t17-,18+/m0/s1
InChIKeyHEXCBKGDEUKYII-ZWKOTPCHSA-N
XLogP3.59
TPSA139.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57258346
(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)-2-[4-(acetyloxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 57006913
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
(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
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
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-hydroxy-2-[(2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 15086216

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of (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) is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](Cn2c(O)c[nH]c2=O)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-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HEXCBKGDEUKYII-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H32N4O7Si/c1-22(2,3)34(4,5)33-18-10-17(12-25-19(27)11-23-20(25)28)24(13-18)21(29)32-14-15-6-8-16(9-7-15)26(30)31/h6-9,11,17-18,27H,10,12-14H2,1-5H3,(H,23,28)/t17-,18+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).