tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate

C21H30N2O4Si — CID 59293786

IUPACtert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)c2ccncc2)(O[Si](C)(C)C)CC1
InChIInChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-15-11-21(12-16-23,27-28(4,5)6)10-7-18(24)17-8-13-22-14-9-17/h8-9,13-14H,11-12,15-16H2,1-6H3
InChIKeyIWZVQZRUCCMDFH-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate

tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate (PubChem CID 59293786) has the molecular formula C21H30N2O4Si and a molecular weight of 402.57 g/mol. Its IUPAC name is tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
PubChem CID59293786
Molecular FormulaC21H30N2O4Si
Molecular Weight402.57 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC(=O)c2ccncc2)(O[Si](C)(C)C)CC1
InChIInChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-15-11-21(12-16-23,27-28(4,5)6)10-7-18(24)17-8-13-22-14-9-17/h8-9,13-14H,11-12,15-16H2,1-6H3
InChIKeyIWZVQZRUCCMDFH-UHFFFAOYSA-N
XLogP3.89
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464518
tert-butyl (3S)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637594
tert-butyl (3R)-3-cyano-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 124637593
tert-butyl 4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67217796
tert-butyl 4-hydroxy-4-[3-(6-methoxy-3-pyridinyl)-3-oxoprop-1-ynyl]piperidine-1-carboxylate
CID 145464421
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 4-(4-methylpiperazin-1-yl)-4-[(pyridine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 70946310
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
tert-butyl 4-fluoro-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 10685859
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate (CID 59293786) is tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CC(=O)c2ccncc2)(O[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate?
The InChIKey is IWZVQZRUCCMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4Si/c1-20(2,3)26-19(25)23-15-11-21(12-16-23,27-28(4,5)6)10-7-18(24)17-8-13-22-14-9-17/h8-9,13-14H,11-12,15-16H2,1-6H3.
What are the key properties of tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate?
tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate has a molecular weight of 402.57 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-oxo-3-pyridin-4-ylprop-1-ynyl)-4-trimethylsilyloxypiperidine-1-carboxylate is sourced from PubChem (CID 59293786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).