2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one

C11H19NO2 — CID 89025387

IUPAC2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
SMILESCCC1CC2CC(=O)OC(C)C2N1C
InChIInChI=1S/C11H19NO2/c1-4-9-5-8-6-10(13)14-7(2)11(8)12(9)3/h7-9,11H,4-6H2,1-3H3
InChIKeyCAFFERIFQLDQKG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.42
Rot. Bonds1

About 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one

2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one (PubChem CID 89025387) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one.

Molecular Properties

Compound Name2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
PubChem CID89025387
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
SMILESCCC1CC2CC(=O)OC(C)C2N1C
InChIInChI=1S/C11H19NO2/c1-4-9-5-8-6-10(13)14-7(2)11(8)12(9)3/h7-9,11H,4-6H2,1-3H3
InChIKeyCAFFERIFQLDQKG-UHFFFAOYSA-N
XLogP1.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The IUPAC name of 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one (CID 89025387) is 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one.
What is the SMILES notation for 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The canonical SMILES for 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one is CCC1CC2CC(=O)OC(C)C2N1C.
What is the InChIKey of 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The InChIKey is CAFFERIFQLDQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-9-5-8-6-10(13)14-7(2)11(8)12(9)3/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one has a molecular weight of 197.28 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one is sourced from PubChem (CID 89025387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).