methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate

C16H22ClNO3Si — CID 151760274

IUPACmethyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C#CCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C16H22ClNO3Si/c1-16(2,3)22(5,6)21-9-7-8-12-10-13(15(19)20-4)11-18-14(12)17/h10-11H,9H2,1-6H3
InChIKeyRQKJKWZMHZCDFC-UHFFFAOYSA-N
MW339.90 g/mol
LogP3.89
Rot. Bonds3

About methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate

methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate (PubChem CID 151760274) has the molecular formula C16H22ClNO3Si and a molecular weight of 339.90 g/mol. Its IUPAC name is methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate
PubChem CID151760274
Molecular FormulaC16H22ClNO3Si
Molecular Weight339.90 g/mol
Exact Mass339.11
IUPAC Namemethyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)c(C#CCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C16H22ClNO3Si/c1-16(2,3)22(5,6)21-9-7-8-12-10-13(15(19)20-4)11-18-14(12)17/h10-11H,9H2,1-6H3
InChIKeyRQKJKWZMHZCDFC-UHFFFAOYSA-N
XLogP3.89
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.90
LogP ≤ 53.89
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate (CID 151760274) is methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate is COC(=O)c1cnc(Cl)c(C#CCO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate?
The InChIKey is RQKJKWZMHZCDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3Si/c1-16(2,3)22(5,6)21-9-7-8-12-10-13(15(19)20-4)11-18-14(12)17/h10-11H,9H2,1-6H3.
What are the key properties of methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate?
methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate has a molecular weight of 339.90 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-6-chloropyridine-3-carboxylate is sourced from PubChem (CID 151760274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).