tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate

C12H19Br2NO2 — CID 86615128

IUPACtert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=C(Br)Br)C1
InChIInChI=1S/C12H19Br2NO2/c1-12(2,3)17-11(16)15-6-4-5-9(8-15)7-10(13)14/h7,9H,4-6,8H2,1-3H3
InChIKeyJLLHQGDVSWDHAL-UHFFFAOYSA-N
MW369.10 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate

tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate (PubChem CID 86615128) has the molecular formula C12H19Br2NO2 and a molecular weight of 369.10 g/mol. Its IUPAC name is tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
PubChem CID86615128
Molecular FormulaC12H19Br2NO2
Molecular Weight369.10 g/mol
Exact Mass366.98
IUPAC Nametert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=C(Br)Br)C1
InChIInChI=1S/C12H19Br2NO2/c1-12(2,3)17-11(16)15-6-4-5-9(8-15)7-10(13)14/h7,9H,4-6,8H2,1-3H3
InChIKeyJLLHQGDVSWDHAL-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.10
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(2,2-dibromoethenyl)piperidine-1-carboxylate
CID 11474132
tert-butyl (3S)-3-(2-methoxyethenyl)piperidine-1-carboxylate
CID 164591882
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-[(E)-2-nitroethenyl]piperidine-1-carboxylate
CID 156595712
(2Z,4E)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]penta-2,4-dienoic acid
CID 115051751
tert-butyl 3-[(E)-4-aminobut-1-enyl]piperidine-1-carboxylate
CID 126844516
tert-butyl 3-(2-bromoethylsulfanyl)piperidine-1-carboxylate
CID 167122258
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate (CID 86615128) is tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C=C(Br)Br)C1.
What is the InChIKey of tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate?
The InChIKey is JLLHQGDVSWDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br2NO2/c1-12(2,3)17-11(16)15-6-4-5-9(8-15)7-10(13)14/h7,9H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate?
tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate has a molecular weight of 369.10 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2-dibromoethenyl)piperidine-1-carboxylate is sourced from PubChem (CID 86615128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).