methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate

C11H13NO3 — CID 12825557

IUPACmethyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C11H13NO3/c1-15-10(14)11(6-12)5-7-2-3-8(11)4-9(7)13/h7-8H,2-5H2,1H3/t7-,8-,11+/m1/s1
InChIKeyBACBIWBPRGYGAQ-XLDPMVHQSA-N
MW207.23 g/mol
LogP1.06
Rot. Bonds1

About methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate

methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 12825557) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
PubChem CID12825557
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@H]2CC[C@@H]1CC2=O
InChIInChI=1S/C11H13NO3/c1-15-10(14)11(6-12)5-7-2-3-8(11)4-9(7)13/h7-8H,2-5H2,1H3/t7-,8-,11+/m1/s1
InChIKeyBACBIWBPRGYGAQ-XLDPMVHQSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate (CID 12825557) is methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@]1(C#N)C[C@H]2CC[C@@H]1CC2=O.
What is the InChIKey of methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BACBIWBPRGYGAQ-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H13NO3/c1-15-10(14)11(6-12)5-7-2-3-8(11)4-9(7)13/h7-8H,2-5H2,1H3/t7-,8-,11+/m1/s1.
What are the key properties of methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate?
methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-2-cyano-5-oxobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 12825557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).