tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate

C18H32N2O3Si — CID 23138876

IUPACtert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1
InChIInChI=1S/C18H32N2O3Si/c1-17(2,3)22-16(21)20-12-10-15(14(13-20)9-11-19)23-24(7,8)18(4,5)6/h9,15H,10,12-13H2,1-8H3/b14-9+
InChIKeyIQIFVORCEIKKJW-NTEUORMPSA-N
MW352.55 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate

tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate (PubChem CID 23138876) has the molecular formula C18H32N2O3Si and a molecular weight of 352.55 g/mol. Its IUPAC name is tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
PubChem CID23138876
Molecular FormulaC18H32N2O3Si
Molecular Weight352.55 g/mol
Exact Mass352.22
IUPAC Nametert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1
InChIInChI=1S/C18H32N2O3Si/c1-17(2,3)22-16(21)20-12-10-15(14(13-20)9-11-19)23-24(7,8)18(4,5)6/h9,15H,10,12-13H2,1-8H3/b14-9+
InChIKeyIQIFVORCEIKKJW-NTEUORMPSA-N
XLogP4.47
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3E)-3-(2-acetyloxyethylidene)-4-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate;tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-oxopiperidine-1-carboxylate
CID 160910646
tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 142582625
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 129407130
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylidenepyrrolidine-1,2-dicarboxylate
CID 172520808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate (CID 23138876) is tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O[Si](C)(C)C(C)(C)C)/C(=C/C#N)C1.
What is the InChIKey of tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate?
The InChIKey is IQIFVORCEIKKJW-NTEUORMPSA-N. The full InChI is InChI=1S/C18H32N2O3Si/c1-17(2,3)22-16(21)20-12-10-15(14(13-20)9-11-19)23-24(7,8)18(4,5)6/h9,15H,10,12-13H2,1-8H3/b14-9+.
What are the key properties of tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate?
tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate has a molecular weight of 352.55 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 23138876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).