tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate

C18H24BrNO2 — CID 22890525

IUPACtert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate
SMILESC=C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrNO2/c1-13(14-5-7-16(19)8-6-14)15-9-11-20(12-10-15)17(21)22-18(2,3)4/h5-8,15H,1,9-12H2,2-4H3
InChIKeyBFUFYTKDAGVFTA-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate (PubChem CID 22890525) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate
PubChem CID22890525
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nametert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate
SMILESC=C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24BrNO2/c1-13(14-5-7-16(19)8-6-14)15-9-11-20(12-10-15)17(21)22-18(2,3)4/h5-8,15H,1,9-12H2,2-4H3
InChIKeyBFUFYTKDAGVFTA-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate (CID 22890525) is tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate is C=C(c1ccc(Br)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate?
The InChIKey is BFUFYTKDAGVFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-13(14-5-7-16(19)8-6-14)15-9-11-20(12-10-15)17(21)22-18(2,3)4/h5-8,15H,1,9-12H2,2-4H3.
What are the key properties of tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromophenyl)ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22890525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).