methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate

C13H16N2O3 — CID 5325219

IUPACmethyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](C#N)C(=O)[C@]1(C)CCC#N
InChIInChI=1S/C13H16N2O3/c1-12(5-4-6-14)10(16)9(8-15)7-13(12,2)11(17)18-3/h9H,4-5,7H2,1-3H3/t9-,12+,13-/m1/s1
InChIKeyWIRRDMDKRGEHSP-JIMOISOXSA-N
MW248.28 g/mol
LogP1.59
Rot. Bonds3

About methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate

methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate (PubChem CID 5325219) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
PubChem CID5325219
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@H](C#N)C(=O)[C@]1(C)CCC#N
InChIInChI=1S/C13H16N2O3/c1-12(5-4-6-14)10(16)9(8-15)7-13(12,2)11(17)18-3/h9H,4-5,7H2,1-3H3/t9-,12+,13-/m1/s1
InChIKeyWIRRDMDKRGEHSP-JIMOISOXSA-N
XLogP1.59
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate (CID 5325219) is methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate is COC(=O)[C@@]1(C)C[C@H](C#N)C(=O)[C@]1(C)CCC#N.
What is the InChIKey of methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate?
The InChIKey is WIRRDMDKRGEHSP-JIMOISOXSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-12(5-4-6-14)10(16)9(8-15)7-13(12,2)11(17)18-3/h9H,4-5,7H2,1-3H3/t9-,12+,13-/m1/s1.
What are the key properties of methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate?
methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-4-cyano-2-(2-cyanoethyl)-1,2-dimethyl-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 5325219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).