tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

C25H44BrNO3Si — CID 174258640

IUPACtert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(Br)n1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44BrNO3Si/c1-22(2,3)30-21(28)25(9,19-14-12-15-20(26)27-19)17-13-16-24(7,8)18-29-31(10,11)23(4,5)6/h12,14-15H,13,16-18H2,1-11H3
InChIKeyAVHKIRPYVAXPMK-UHFFFAOYSA-N
MW514.62 g/mol
LogP7.66
Rot. Bonds9

About tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate

tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (PubChem CID 174258640) has the molecular formula C25H44BrNO3Si and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
PubChem CID174258640
Molecular FormulaC25H44BrNO3Si
Molecular Weight514.62 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate
SMILESCC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(Br)n1)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44BrNO3Si/c1-22(2,3)30-21(28)25(9,19-14-12-15-20(26)27-19)17-13-16-24(7,8)18-29-31(10,11)23(4,5)6/h12,14-15H,13,16-18H2,1-11H3
InChIKeyAVHKIRPYVAXPMK-UHFFFAOYSA-N
XLogP7.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The IUPAC name of tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate (CID 174258640) is tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate.
What is the SMILES notation for tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The canonical SMILES for tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is CC(C)(CCCC(C)(C(=O)OC(C)(C)C)c1cccc(Br)n1)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
The InChIKey is AVHKIRPYVAXPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44BrNO3Si/c1-22(2,3)30-21(28)25(9,19-14-12-15-20(26)27-19)17-13-16-24(7,8)18-29-31(10,11)23(4,5)6/h12,14-15H,13,16-18H2,1-11H3.
What are the key properties of tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate?
tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate has a molecular weight of 514.62 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-bromo-2-pyridinyl)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylheptanoate is sourced from PubChem (CID 174258640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).