tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate

C13H22BrNO2 — CID 131238915

IUPACtert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/Br
InChIInChI=1S/C13H22BrNO2/c1-13(2,3)17-12(16)15-10-5-4-7-11(15)8-6-9-14/h6,9,11H,4-5,7-8,10H2,1-3H3/b9-6+
InChIKeyWDPSMCZCKHVSJZ-RMKNXTFCSA-N
MW304.23 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate

tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate (PubChem CID 131238915) has the molecular formula C13H22BrNO2 and a molecular weight of 304.23 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate
PubChem CID131238915
Molecular FormulaC13H22BrNO2
Molecular Weight304.23 g/mol
Exact Mass303.08
IUPAC Nametert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/Br
InChIInChI=1S/C13H22BrNO2/c1-13(2,3)17-12(16)15-10-5-4-7-11(15)8-6-9-14/h6,9,11H,4-5,7-8,10H2,1-3H3/b9-6+
InChIKeyWDPSMCZCKHVSJZ-RMKNXTFCSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate (CID 131238915) is tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C/C=C/Br.
What is the InChIKey of tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate?
The InChIKey is WDPSMCZCKHVSJZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H22BrNO2/c1-13(2,3)17-12(16)15-10-5-4-7-11(15)8-6-9-14/h6,9,11H,4-5,7-8,10H2,1-3H3/b9-6+.
What are the key properties of tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate?
tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate has a molecular weight of 304.23 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-bromoprop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 131238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).