tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate

C35H39N3O2 — CID 66853156

IUPACtert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
SMILESCc1c(/C=C\C2CCN(C(=O)OC(C)(C)C)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39N3O2/c1-27-32(21-20-28-22-24-37(25-23-28)33(39)40-34(2,3)4)36-26-38(27)35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,26,28H,22-25H2,1-4H3/b21-20-
InChIKeyAWKISPNZUBKQBV-MRCUWXFGSA-N
MW533.72 g/mol
LogP7.69
Rot. Bonds6

About tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate (PubChem CID 66853156) has the molecular formula C35H39N3O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
PubChem CID66853156
Molecular FormulaC35H39N3O2
Molecular Weight533.72 g/mol
Exact Mass533.30
IUPAC Nametert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
SMILESCc1c(/C=C\C2CCN(C(=O)OC(C)(C)C)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H39N3O2/c1-27-32(21-20-28-22-24-37(25-23-28)33(39)40-34(2,3)4)36-26-38(27)35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,26,28H,22-25H2,1-4H3/b21-20-
InChIKeyAWKISPNZUBKQBV-MRCUWXFGSA-N
XLogP7.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 57.69
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-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
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-[(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 4-[2-hydroxy-1-(1-tritylimidazol-4-yl)ethyl]piperidine-1-carboxylate
CID 46929445
tert-butyl 4-[(1Z)-buta-1,3-dienyl]piperidine-1-carboxylate
CID 134982303
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
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-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate (CID 66853156) is tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate is Cc1c(/C=C\C2CCN(C(=O)OC(C)(C)C)CC2)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
The InChIKey is AWKISPNZUBKQBV-MRCUWXFGSA-N. The full InChI is InChI=1S/C35H39N3O2/c1-27-32(21-20-28-22-24-37(25-23-28)33(39)40-34(2,3)4)36-26-38(27)35(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,26,28H,22-25H2,1-4H3/b21-20-.
What are the key properties of tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate has a molecular weight of 533.72 g/mol, XLogP of 7.69, 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-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 66853156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).