tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

C23H38FN3O5Si — CID 170775616

IUPACtert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO[Si](C)(C)C(C)(C)C)c(F)n1
InChIInChI=1S/C23H38FN3O5Si/c1-22(2,3)32-21(29)26-12-13-27(16(14-26)15-31-33(8,9)23(4,5)6)18-11-10-17(20(28)30-7)25-19(18)24/h10-11,16H,12-15H2,1-9H3
InChIKeyZMRGIFUWEVGNCE-UHFFFAOYSA-N
MW483.66 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 170775616) has the molecular formula C23H38FN3O5Si and a molecular weight of 483.66 g/mol. Its IUPAC name is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
PubChem CID170775616
Molecular FormulaC23H38FN3O5Si
Molecular Weight483.66 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO[Si](C)(C)C(C)(C)C)c(F)n1
InChIInChI=1S/C23H38FN3O5Si/c1-22(2,3)32-21(29)26-12-13-27(16(14-26)15-31-33(8,9)23(4,5)6)18-11-10-17(20(28)30-7)25-19(18)24/h10-11,16H,12-15H2,1-9H3
InChIKeyZMRGIFUWEVGNCE-UHFFFAOYSA-N
XLogP4.45
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (CID 170775616) is tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO[Si](C)(C)C(C)(C)C)c(F)n1.
What is the InChIKey of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is ZMRGIFUWEVGNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN3O5Si/c1-22(2,3)32-21(29)26-12-13-27(16(14-26)15-31-33(8,9)23(4,5)6)18-11-10-17(20(28)30-7)25-19(18)24/h10-11,16H,12-15H2,1-9H3.
What are the key properties of tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 483.66 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 170775616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).