ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate

C11H15NO4S — CID 102567490

IUPACethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate
SMILESC=C1CC(S(C)(=O)=O)CC1(C#N)C(=O)OCC
InChIInChI=1S/C11H15NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h9H,2,4-6H2,1,3H3
InChIKeyQWTLAJPVMUATFL-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.82
Rot. Bonds3

About ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate

ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate (PubChem CID 102567490) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate
PubChem CID102567490
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Nameethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate
SMILESC=C1CC(S(C)(=O)=O)CC1(C#N)C(=O)OCC
InChIInChI=1S/C11H15NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h9H,2,4-6H2,1,3H3
InChIKeyQWTLAJPVMUATFL-UHFFFAOYSA-N
XLogP0.82
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
CID 124748876
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate
CID 10809622
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
ethyl 1-(3,3-difluorocyclobutyl)sulfonylcyclopropane-1-carboxylate
CID 146442008

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate (CID 102567490) is ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate is C=C1CC(S(C)(=O)=O)CC1(C#N)C(=O)OCC.
What is the InChIKey of ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate?
The InChIKey is QWTLAJPVMUATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h9H,2,4-6H2,1,3H3.
What are the key properties of ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate?
ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate has a molecular weight of 257.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 102567490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).