tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate

C11H17Br2NO2 — CID 14730281

IUPACtert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=C(Br)Br
InChIInChI=1S/C11H17Br2NO2/c1-11(2,3)16-10(15)14-6-4-5-8(14)7-9(12)13/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyJXIYXIWBJYCVST-QMMMGPOBSA-N
MW355.07 g/mol
LogP4.02
Rot. Bonds1

About tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate (PubChem CID 14730281) has the molecular formula C11H17Br2NO2 and a molecular weight of 355.07 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate
PubChem CID14730281
Molecular FormulaC11H17Br2NO2
Molecular Weight355.07 g/mol
Exact Mass352.96
IUPAC Nametert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=C(Br)Br
InChIInChI=1S/C11H17Br2NO2/c1-11(2,3)16-10(15)14-6-4-5-8(14)7-9(12)13/h7-8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyJXIYXIWBJYCVST-QMMMGPOBSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.07
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate (CID 14730281) is tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=C(Br)Br.
What is the InChIKey of tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate?
The InChIKey is JXIYXIWBJYCVST-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17Br2NO2/c1-11(2,3)16-10(15)14-6-4-5-8(14)7-9(12)13/h7-8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate has a molecular weight of 355.07 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14730281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).