[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate

C17H27NO6Si — CID 54541945

IUPAC[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
SMILESCC(C)(CO[Si](C)(C)C(C)(C)C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H27NO6Si/c1-16(2,3)25(6,7)22-12-17(4,5)24-15(19)23-14-10-8-13(9-11-14)18(20)21/h8-11H,12H2,1-7H3
InChIKeyZDVGXIPDDYVQBQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.91
Rot. Bonds6

About [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate

[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 54541945) has the molecular formula C17H27NO6Si and a molecular weight of 369.49 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
PubChem CID54541945
Molecular FormulaC17H27NO6Si
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
SMILESCC(C)(CO[Si](C)(C)C(C)(C)C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H27NO6Si/c1-16(2,3)25(6,7)22-12-17(4,5)24-15(19)23-14-10-8-13(9-11-14)18(20)21/h8-11H,12H2,1-7H3
InChIKeyZDVGXIPDDYVQBQ-UHFFFAOYSA-N
XLogP4.91
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
CID 174178879
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-formyl-2-methyl-3-pyridinyl] (4-nitrophenyl) carbonate
CID 140877939
[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
CID 130394501
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate (CID 54541945) is [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate is CC(C)(CO[Si](C)(C)C(C)(C)C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is ZDVGXIPDDYVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6Si/c1-16(2,3)25(6,7)22-12-17(4,5)24-15(19)23-14-10-8-13(9-11-14)18(20)21/h8-11H,12H2,1-7H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate?
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 369.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 54541945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).