methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate

C24H34FN3O3Si — CID 86686201

IUPACmethyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)CC2)cn1
InChIInChI=1S/C24H34FN3O3Si/c1-24(2,3)32(5,6)31-17-18-8-7-9-21(22(18)25)28-14-12-27(13-15-28)19-10-11-20(26-16-19)23(29)30-4/h7-11,16H,12-15,17H2,1-6H3
InChIKeyDFXLKBCYVVNESA-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.86
Rot. Bonds6

About methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate

methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 86686201) has the molecular formula C24H34FN3O3Si and a molecular weight of 459.64 g/mol. Its IUPAC name is methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID86686201
Molecular FormulaC24H34FN3O3Si
Molecular Weight459.64 g/mol
Exact Mass459.24
IUPAC Namemethyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)CC2)cn1
InChIInChI=1S/C24H34FN3O3Si/c1-24(2,3)32(5,6)31-17-18-8-7-9-21(22(18)25)28-14-12-27(13-15-28)19-10-11-20(26-16-19)23(29)30-4/h7-11,16H,12-15,17H2,1-6H3
InChIKeyDFXLKBCYVVNESA-UHFFFAOYSA-N
XLogP4.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate (CID 86686201) is methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate is COC(=O)c1ccc(N2CCN(c3cccc(CO[Si](C)(C)C(C)(C)C)c3F)CC2)cn1.
What is the InChIKey of methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is DFXLKBCYVVNESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN3O3Si/c1-24(2,3)32(5,6)31-17-18-8-7-9-21(22(18)25)28-14-12-27(13-15-28)19-10-11-20(26-16-19)23(29)30-4/h7-11,16H,12-15,17H2,1-6H3.
What are the key properties of methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate?
methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 459.64 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 86686201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).