tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H36FNO3Si — CID 123227077

IUPACtert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H36FNO3Si/c1-22(2,3)28-21(26)25-13-11-17(12-14-25)20-10-9-19(24)15-18(20)16-27-29(7,8)23(4,5)6/h9-11,15H,12-14,16H2,1-8H3
InChIKeyMUCMBZBXCWPXQC-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.37
Rot. Bonds4

About tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 123227077) has the molecular formula C23H36FNO3Si and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID123227077
Molecular FormulaC23H36FNO3Si
Molecular Weight421.63 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H36FNO3Si/c1-22(2,3)28-21(26)25-13-11-17(12-14-25)20-10-9-19(24)15-18(20)16-27-29(7,8)23(4,5)6/h9-11,15H,12-14,16H2,1-8H3
InChIKeyMUCMBZBXCWPXQC-UHFFFAOYSA-N
XLogP6.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 123227077) is tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MUCMBZBXCWPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO3Si/c1-22(2,3)28-21(26)25-13-11-17(12-14-25)20-10-9-19(24)15-18(20)16-27-29(7,8)23(4,5)6/h9-11,15H,12-14,16H2,1-8H3.
What are the key properties of tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 123227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).