ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate

C11H15NO2 — CID 102323023

IUPACethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C#N
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h7-10H,2-5H2,1H3/t7-,8+,9+,10-/m1/s1
InChIKeyXEDLSCLWNSNUMR-XFWSIPNHSA-N
MW193.25 g/mol
LogP1.74
Rot. Bonds2

About ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102323023) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102323023
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nameethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C#N
InChIInChI=1S/C11H15NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h7-10H,2-5H2,1H3/t7-,8+,9+,10-/m1/s1
InChIKeyXEDLSCLWNSNUMR-XFWSIPNHSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate (CID 102323023) is ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C#N.
What is the InChIKey of ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XEDLSCLWNSNUMR-XFWSIPNHSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h7-10H,2-5H2,1H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102323023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).