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[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate

C15H18N2O3 — CID 100909056

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C15H18N2O3/c1-15(2)12-10(4-3-7-19-12)13(15)20-14(18)11-6-5-9(8-16)17-11/h5-6,10,12-13,17H,3-4,7H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyYJALAKWJTBYLBV-RAIGVLPGSA-N
MW274.32 g/mol
LogP2.25
Rot. Bonds2

About [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate

[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate (PubChem CID 100909056) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
PubChem CID100909056
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)c1ccc(C#N)[nH]1
InChIInChI=1S/C15H18N2O3/c1-15(2)12-10(4-3-7-19-12)13(15)20-14(18)11-6-5-9(8-16)17-11/h5-6,10,12-13,17H,3-4,7H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyYJALAKWJTBYLBV-RAIGVLPGSA-N
XLogP2.25
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate?
The IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate (CID 100909056) is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate is CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)c1ccc(C#N)[nH]1.
What is the InChIKey of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate?
The InChIKey is YJALAKWJTBYLBV-RAIGVLPGSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)12-10(4-3-7-19-12)13(15)20-14(18)11-6-5-9(8-16)17-11/h5-6,10,12-13,17H,3-4,7H2,1-2H3/t10-,12-,13-/m1/s1.
What are the key properties of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate?
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 100909056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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