ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate

C11H17NO4S — CID 124746002

IUPACethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C[C@H](S(C)(=O)=O)C[C@H]1C
InChIInChI=1S/C11H17NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h8-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1
InChIKeyJMLQHDAPNPCBIC-KKZNHRDASA-N
MW259.33 g/mol
LogP0.90
Rot. Bonds3

About ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate

ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate (PubChem CID 124746002) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
PubChem CID124746002
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Nameethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C[C@H](S(C)(=O)=O)C[C@H]1C
InChIInChI=1S/C11H17NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h8-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1
InChIKeyJMLQHDAPNPCBIC-KKZNHRDASA-N
XLogP0.90
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate
CID 102567490
(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
CID 124675371
diethyl (2R)-2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 99998367
diethyl 2-methylsulfonylcyclopropane-1,1-dicarboxylate
CID 102568908
2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate
CID 118199267
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl 1-(3,3-difluorocyclobutyl)sulfonylcyclopropane-1-carboxylate
CID 146442008

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate (CID 124746002) is ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate is CCOC(=O)[C@]1(C#N)C[C@H](S(C)(=O)=O)C[C@H]1C.
What is the InChIKey of ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate?
The InChIKey is JMLQHDAPNPCBIC-KKZNHRDASA-N. The full InChI is InChI=1S/C11H17NO4S/c1-4-16-10(13)11(7-12)6-9(5-8(11)2)17(3,14)15/h8-9H,4-6H2,1-3H3/t8-,9-,11+/m1/s1.
What are the key properties of ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate?
ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate is sourced from PubChem (CID 124746002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).