tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate

C12H19NO4S — CID 116688154

IUPACtert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCC1C#N
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(14)8-18(15,16)10-6-4-5-9(10)7-13/h9-10H,4-6,8H2,1-3H3
InChIKeyGISCWJMZZDTDRH-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.44
Rot. Bonds3

About tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate

tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate (PubChem CID 116688154) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate
PubChem CID116688154
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nametert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)C1CCCC1C#N
InChIInChI=1S/C12H19NO4S/c1-12(2,3)17-11(14)8-18(15,16)10-6-4-5-9(10)7-13/h9-10H,4-6,8H2,1-3H3
InChIKeyGISCWJMZZDTDRH-UHFFFAOYSA-N
XLogP1.44
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
CID 116688138
tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
CID 116687659
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
tert-butyl 2-[2-(ethylamino)cyclohexyl]sulfonylacetate
CID 116687629
tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 116687561
tert-butyl 2-[2-(ethylamino)cycloheptyl]sulfonylacetate
CID 116687573
2-propylsulfonylcyclohexane-1-carbonitrile
CID 64689764
2-(2-methylpropylsulfonyl)cyclohexane-1-carbonitrile
CID 64690164
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
ethyl 2-(2-cyano-5-propylcyclohexyl)sulfonylacetate
CID 64690402
[(1R,2S)-2-cyanocyclopentyl] propanoate
CID 124660836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate (CID 116688154) is tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)C1CCCC1C#N.
What is the InChIKey of tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate?
The InChIKey is GISCWJMZZDTDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-12(2,3)17-11(14)8-18(15,16)10-6-4-5-9(10)7-13/h9-10H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate?
tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate has a molecular weight of 273.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyanocyclopentyl)sulfonylacetate is sourced from PubChem (CID 116688154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).