ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate

C12H19NO4S — CID 124748876

IUPACethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@H]1C
InChIInChI=1S/C12H19NO4S/c1-4-17-11(14)12(8-13)7-10(6-9(12)3)18(15,16)5-2/h9-10H,4-7H2,1-3H3/t9-,10-,12+/m1/s1
InChIKeyZYOMNLYOJVXKTB-FOGDFJRCSA-N
MW273.35 g/mol
LogP1.29
Rot. Bonds4

About ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate

ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate (PubChem CID 124748876) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
PubChem CID124748876
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nameethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@H]1C
InChIInChI=1S/C12H19NO4S/c1-4-17-11(14)12(8-13)7-10(6-9(12)3)18(15,16)5-2/h9-10H,4-7H2,1-3H3/t9-,10-,12+/m1/s1
InChIKeyZYOMNLYOJVXKTB-FOGDFJRCSA-N
XLogP1.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate (CID 124748876) is ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate is CCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@H]1C.
What is the InChIKey of ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate?
The InChIKey is ZYOMNLYOJVXKTB-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-4-17-11(14)12(8-13)7-10(6-9(12)3)18(15,16)5-2/h9-10H,4-7H2,1-3H3/t9-,10-,12+/m1/s1.
What are the key properties of ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate?
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.29, 4 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-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 124748876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).