diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate

C18H27BrO6S — CID 134936946

IUPACdiethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)C(C)(C)C)(C(=O)OCC)C1C=CCC1
InChIInChI=1S/C18H27BrO6S/c1-6-24-15(20)18(16(21)25-7-2,13-10-8-9-11-13)12-14(19)26(22,23)17(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/b14-12+
InChIKeyLDAIYSOGOZJYFU-WYMLVPIESA-N
MW451.38 g/mol
LogP3.51
Rot. Bonds7

About diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate

diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate (PubChem CID 134936946) has the molecular formula C18H27BrO6S and a molecular weight of 451.38 g/mol. Its IUPAC name is diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate
PubChem CID134936946
Molecular FormulaC18H27BrO6S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC Namediethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate
SMILESCCOC(=O)C(/C=C(\Br)S(=O)(=O)C(C)(C)C)(C(=O)OCC)C1C=CCC1
InChIInChI=1S/C18H27BrO6S/c1-6-24-15(20)18(16(21)25-7-2,13-10-8-9-11-13)12-14(19)26(22,23)17(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/b14-12+
InChIKeyLDAIYSOGOZJYFU-WYMLVPIESA-N
XLogP3.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(Z)-2-(benzenesulfonyl)-2-bromoethenyl]-2-cyclohex-2-en-1-ylpropanedioate
CID 134937656
ethyl 2,2-di(cyclohex-2-en-1-yl)-3-oxobutanoate
CID 11130042
diethyl 2-cyclohex-2-en-1-yl-2-prop-2-enylpropanedioate
CID 11044167
methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate
CID 10919705
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
3-cyclopent-2-en-1-yl-3-methylbutan-2-one
CID 13127866
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
azane;methyl 2-cyclopent-2-en-1-yl-2-methylpropanoate;osmium;bis(trifluoromethanesulfonic acid)
CID 10919704
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
3-butan-2-yloxy-2-cyclopent-2-en-1-yl-2-methyl-3-oxopropanoic acid
CID 70453874
diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
CID 101130490
ethyl 6-carbamoylcyclohex-2-ene-1-carboxylate
CID 54124837

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The IUPAC name of diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate (CID 134936946) is diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The canonical SMILES for diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate is CCOC(=O)C(/C=C(\Br)S(=O)(=O)C(C)(C)C)(C(=O)OCC)C1C=CCC1.
What is the InChIKey of diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
The InChIKey is LDAIYSOGOZJYFU-WYMLVPIESA-N. The full InChI is InChI=1S/C18H27BrO6S/c1-6-24-15(20)18(16(21)25-7-2,13-10-8-9-11-13)12-14(19)26(22,23)17(3,4)5/h8,10,12-13H,6-7,9,11H2,1-5H3/b14-12+.
What are the key properties of diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate?
diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate has a molecular weight of 451.38 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-2-bromo-2-tert-butylsulfonylethenyl]-2-cyclopent-2-en-1-ylpropanedioate is sourced from PubChem (CID 134936946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).