tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate

C34H37N3O2 — CID 66852973

IUPACtert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C34H37N3O2/c1-33(2,3)39-32(38)36-23-21-27(22-24-36)19-20-31-25-37(26-35-31)34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,25-27H,21-24H2,1-3H3/b20-19-
InChIKeyWYTDWIIPVXSGDU-VXPUYCOJSA-N
MW519.69 g/mol
LogP7.38
Rot. Bonds6

About tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 66852973) has the molecular formula C34H37N3O2 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
PubChem CID66852973
Molecular FormulaC34H37N3O2
Molecular Weight519.69 g/mol
Exact Mass519.29
IUPAC Nametert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1
InChIInChI=1S/C34H37N3O2/c1-33(2,3)39-32(38)36-23-21-27(22-24-36)19-20-31-25-37(26-35-31)34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,25-27H,21-24H2,1-3H3/b20-19-
InChIKeyWYTDWIIPVXSGDU-VXPUYCOJSA-N
XLogP7.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
tert-butyl 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl 4-[2-(4-tert-butylphenyl)sulfanyl-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929863
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl 4-[2-(4-methylsulfanylphenyl)ethenyl]piperidine-1-carboxylate
CID 67082506
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate (CID 66852973) is tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C\c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is WYTDWIIPVXSGDU-VXPUYCOJSA-N. The full InChI is InChI=1S/C34H37N3O2/c1-33(2,3)39-32(38)36-23-21-27(22-24-36)19-20-31-25-37(26-35-31)34(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-20,25-27H,21-24H2,1-3H3/b20-19-.
What are the key properties of tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66852973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).