(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate

C18H27N3O6Si — CID 57102713

IUPAC(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H27N3O6Si/c1-18(2,3)28(4,5)27-15-10-16(19-23)20(11-15)17(22)26-12-13-6-8-14(9-7-13)21(24)25/h6-9,15-16H,10-12H2,1-5H3/t15-,16?/m1/s1
InChIKeyDOKDFLNUDAQMMY-AAFJCEBUSA-N
MW409.52 g/mol
LogP4.42
Rot. Bonds6

About (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate (PubChem CID 57102713) has the molecular formula C18H27N3O6Si and a molecular weight of 409.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
PubChem CID57102713
Molecular FormulaC18H27N3O6Si
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H27N3O6Si/c1-18(2,3)28(4,5)27-15-10-16(19-23)20(11-15)17(22)26-12-13-6-8-14(9-7-13)21(24)25/h6-9,15-16H,10-12H2,1-5H3/t15-,16?/m1/s1
InChIKeyDOKDFLNUDAQMMY-AAFJCEBUSA-N
XLogP4.42
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.42
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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
(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)-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 (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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57093515
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
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
(4-nitrophenyl)methyl (4S)-4-acetylsulfanyl-2-nitrosopyrrolidine-1-carboxylate
CID 54165608
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10768778
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 154478975

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate (CID 57102713) is (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1CC(N=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate?
The InChIKey is DOKDFLNUDAQMMY-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H27N3O6Si/c1-18(2,3)28(4,5)27-15-10-16(19-23)20(11-15)17(22)26-12-13-6-8-14(9-7-13)21(24)25/h6-9,15-16H,10-12H2,1-5H3/t15-,16?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate has a molecular weight of 409.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate is sourced from PubChem (CID 57102713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).