ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C15H23NO2 — CID 56842453

IUPACethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)C(C#N)CC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H23NO2/c1-4-18-14(17)11(9-16)8-13-10-5-6-12(7-10)15(13,2)3/h10-13H,4-8H2,1-3H3
InChIKeyOJLDHABDKCBYDV-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 56842453) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID56842453
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCOC(=O)C(C#N)CC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H23NO2/c1-4-18-14(17)11(9-16)8-13-10-5-6-12(7-10)15(13,2)3/h10-13H,4-8H2,1-3H3
InChIKeyOJLDHABDKCBYDV-UHFFFAOYSA-N
XLogP3.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate with MolForge

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Related Compounds

Bicyclo[2.2.1]heptane-2-carboxylic acid, 3,3-dimethyl-, methyl ester
CID 103659
Ethyl bicyclo(2.2.1)heptane-2-carboxylate
CID 108540
Methyl 2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 524298
Ethyl bicyclo[2.2.1]hept-2-ylacetate
CID 15312317
Ethyl alpha-cyano-2-norbornaneacetate
CID 260386
Ethyl 2-cyano-2-(1-methylcyclohexyl)acetate
CID 530301
Ethyl 2,5-endomethylenecyclohexanecarboxylate
CID 21118411
Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 575405
2-Cyanobicyclo(2.2.1)heptane-2-carboxylic acid
CID 104175346
ethyl 2-[(3R,5S)-1-cyano-3,5-dimethylcyclohexyl]acetate
CID 10585190
(7,7-Dimethyl-6-oxooctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 163644349
(1-Cyanocyclobutyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 71858391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 56842453) is ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCOC(=O)C(C#N)CC1C2CCC(C2)C1(C)C.
What is the InChIKey of ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is OJLDHABDKCBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-18-14(17)11(9-16)8-13-10-5-6-12(7-10)15(13,2)3/h10-13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 249.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 56842453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).