tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate

C22H33NO2 — CID 59686322

IUPACtert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C22H33NO2/c1-21(2,3)19-9-7-8-18(16-19)11-10-17-12-14-23(15-13-17)20(24)25-22(4,5)6/h7-11,16-17H,12-15H2,1-6H3/b11-10+
InChIKeyWQBBXPSOOWOKHJ-ZHACJKMWSA-N
MW343.51 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 59686322) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
PubChem CID59686322
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nametert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C22H33NO2/c1-21(2,3)19-9-7-8-18(16-19)11-10-17-12-14-23(15-13-17)20(24)25-22(4,5)6/h7-11,16-17H,12-15H2,1-6H3/b11-10+
InChIKeyWQBBXPSOOWOKHJ-ZHACJKMWSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[(E)-2-[3-(methoxymethoxy)phenyl]ethenyl]piperidine-1-carboxylate
CID 59686353
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
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
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(Z)-2-(1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66852973
tert-butyl 4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine-1-carboxylate
CID 59686424
tert-butyl 4-[(E)-2-(4-butan-2-ylphenyl)ethenyl]piperidine-1-carboxylate
CID 156725948
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
tert-butyl 4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 135345221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate (CID 59686322) is tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(/C=C/c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is WQBBXPSOOWOKHJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H33NO2/c1-21(2,3)19-9-7-8-18(16-19)11-10-17-12-14-23(15-13-17)20(24)25-22(4,5)6/h7-11,16-17H,12-15H2,1-6H3/b11-10+.
What are the key properties of tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59686322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).