ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate

C18H30BrNO3Si — CID 58946045

IUPACethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cccnc1C(CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30BrNO3Si/c1-7-22-16(21)11-10-14-9-8-12-20-17(14)15(13-19)23-24(5,6)18(2,3)4/h8-9,12,15H,7,10-11,13H2,1-6H3
InChIKeyJYEVIWNDUJNMJO-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.04
Rot. Bonds8

About ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate

ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate (PubChem CID 58946045) has the molecular formula C18H30BrNO3Si and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate
PubChem CID58946045
Molecular FormulaC18H30BrNO3Si
Molecular Weight416.43 g/mol
Exact Mass415.12
IUPAC Nameethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cccnc1C(CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30BrNO3Si/c1-7-22-16(21)11-10-14-9-8-12-20-17(14)15(13-19)23-24(5,6)18(2,3)4/h8-9,12,15H,7,10-11,13H2,1-6H3
InChIKeyJYEVIWNDUJNMJO-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-amino-2-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
CID 69341260
ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
ethyl 3-[2-(3-hydroxybutyl)-3-pyridinyl]propanoate
CID 24806985
ethyl 3-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-pyridinyl]propanoate
CID 58105215
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
ethyl 3-[2-(methoxymethoxy)phenyl]propanoate
CID 102097984
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate
CID 11314376
2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
ethyl 3-[(2-chloro-3-pyridinyl)amino]propanoate
CID 82316667
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfanylacetate
CID 134937106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate (CID 58946045) is ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate is CCOC(=O)CCc1cccnc1C(CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate?
The InChIKey is JYEVIWNDUJNMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO3Si/c1-7-22-16(21)11-10-14-9-8-12-20-17(14)15(13-19)23-24(5,6)18(2,3)4/h8-9,12,15H,7,10-11,13H2,1-6H3.
What are the key properties of ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate?
ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate has a molecular weight of 416.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-bromo-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]propanoate is sourced from PubChem (CID 58946045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).