tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate

C23H32FN3O6Si — CID 59853072

IUPACtert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H32FN3O6Si/c1-22(2,3)33-21(28)26-20-16(14-31-34(7,8)23(4,5)6)18(11-12-25-20)32-19-10-9-15(27(29)30)13-17(19)24/h9-13H,14H2,1-8H3,(H,25,26,28)
InChIKeyWJAPQFFTBJKLKA-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.79
Rot. Bonds7

About tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate

tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate (PubChem CID 59853072) has the molecular formula C23H32FN3O6Si and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
PubChem CID59853072
Molecular FormulaC23H32FN3O6Si
Molecular Weight493.61 g/mol
Exact Mass493.20
IUPAC Nametert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H32FN3O6Si/c1-22(2,3)33-21(28)26-20-16(14-31-34(7,8)23(4,5)6)18(11-12-25-20)32-19-10-9-15(27(29)30)13-17(19)24/h9-13H,14H2,1-8H3,(H,25,26,28)
InChIKeyWJAPQFFTBJKLKA-UHFFFAOYSA-N
XLogP6.79
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.79
H-Bond Donors ≤ 51
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

[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]carbamic acid
CID 66917604
tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91504380
[1-[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2,2-dimethylpropyl]-(2-hydroxyethyl)carbamic acid
CID 69317273
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
tert-butyl N-[3-ethyl-4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
CID 59852914
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
methyl N-[4-(2-fluoro-4-nitrophenoxy)pyrazolo[1,5-a]pyridin-6-yl]carbamate
CID 118197808
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate (CID 59853072) is tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1nccc(Oc2ccc([N+](=O)[O-])cc2F)c1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate?
The InChIKey is WJAPQFFTBJKLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O6Si/c1-22(2,3)33-21(28)26-20-16(14-31-34(7,8)23(4,5)6)18(11-12-25-20)32-19-10-9-15(27(29)30)13-17(19)24/h9-13H,14H2,1-8H3,(H,25,26,28).
What are the key properties of tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate?
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate has a molecular weight of 493.61 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate is sourced from PubChem (CID 59853072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).