ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate

C21H35NO3Si — CID 10809622

IUPACethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@H](C)C(C)=C([Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H35NO3Si/c1-10-25-20(24)21(12-22)11-16(8)17(9)18(19(21)23)26(13(2)3,14(4)5)15(6)7/h13-16H,10-11H2,1-9H3/t16-,21-/m1/s1
InChIKeyHGGKLRUMCYRJCK-IIBYNOLFSA-N
MW377.60 g/mol
LogP5.20
Rot. Bonds6

About ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate

ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate (PubChem CID 10809622) has the molecular formula C21H35NO3Si and a molecular weight of 377.60 g/mol. Its IUPAC name is ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate
PubChem CID10809622
Molecular FormulaC21H35NO3Si
Molecular Weight377.60 g/mol
Exact Mass377.24
IUPAC Nameethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)C[C@@H](C)C(C)=C([Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C21H35NO3Si/c1-10-25-20(24)21(12-22)11-16(8)17(9)18(19(21)23)26(13(2)3,14(4)5)15(6)7/h13-16H,10-11H2,1-9H3/t16-,21-/m1/s1
InChIKeyHGGKLRUMCYRJCK-IIBYNOLFSA-N
XLogP5.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-cyano-2-methylidene-4-methylsulfonylcyclopentane-1-carboxylate
CID 102567490
ethyl 1,4-dimethyl-2,3-dioxocyclopentane-1-carboxylate
CID 54363469
ethyl 1-cyano-3-methyl-2-tri(propan-2-yl)silylindene-1-carboxylate
CID 11560033
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
CID 51033325
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412
ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate (CID 10809622) is ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@]1(C#N)C[C@@H](C)C(C)=C([Si](C(C)C)(C(C)C)C(C)C)C1=O.
What is the InChIKey of ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate?
The InChIKey is HGGKLRUMCYRJCK-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H35NO3Si/c1-10-25-20(24)21(12-22)11-16(8)17(9)18(19(21)23)26(13(2)3,14(4)5)15(6)7/h13-16H,10-11H2,1-9H3/t16-,21-/m1/s1.
What are the key properties of ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate?
ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate has a molecular weight of 377.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-1-cyano-4,5-dimethyl-2-oxo-3-tri(propan-2-yl)silylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10809622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).