tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate

C44H51N3O2S — CID 46929863

IUPACtert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CSc2ccc(C(C)(C)C)cc2)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C44H51N3O2S/c1-42(2,3)34-22-24-38(25-23-34)50-31-39(33-26-28-46(29-27-33)41(48)49-43(4,5)6)40-30-47(32-45-40)44(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-25,30,32-33,39H,26-29,31H2,1-6H3
InChIKeyNJPHWHMRUYNBPX-UHFFFAOYSA-N
MW685.98 g/mol
LogP10.54
Rot. Bonds9

About tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate (PubChem CID 46929863) has the molecular formula C44H51N3O2S and a molecular weight of 685.98 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
PubChem CID46929863
Molecular FormulaC44H51N3O2S
Molecular Weight685.98 g/mol
Exact Mass685.37
IUPAC Nametert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CSc2ccc(C(C)(C)C)cc2)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C44H51N3O2S/c1-42(2,3)34-22-24-38(25-23-34)50-31-39(33-26-28-46(29-27-33)41(48)49-43(4,5)6)40-30-47(32-45-40)44(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-25,30,32-33,39H,26-29,31H2,1-6H3
InChIKeyNJPHWHMRUYNBPX-UHFFFAOYSA-N
XLogP10.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.98
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
tert-butyl 4-[1-(3-phenylprop-2-ynoxy)ethyl]piperidine-1-carboxylate
CID 19022859
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate (CID 46929863) is tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CSc2ccc(C(C)(C)C)cc2)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is NJPHWHMRUYNBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O2S/c1-42(2,3)34-22-24-38(25-23-34)50-31-39(33-26-28-46(29-27-33)41(48)49-43(4,5)6)40-30-47(32-45-40)44(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-25,30,32-33,39H,26-29,31H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 685.98 g/mol, XLogP of 10.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46929863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).