(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate

C14H19NO4 — CID 70810332

IUPAC(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(C#N)CC2CC(=O)OC21
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-12-9(7-15)5-8-6-10(16)18-11(8)12/h8-9,11-12H,4-6H2,1-3H3
InChIKeyLYXOUEPHSDRCDJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds3

About (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate

(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate (PubChem CID 70810332) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
PubChem CID70810332
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(C#N)CC2CC(=O)OC21
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-12-9(7-15)5-8-6-10(16)18-11(8)12/h8-9,11-12H,4-6H2,1-3H3
InChIKeyLYXOUEPHSDRCDJ-UHFFFAOYSA-N
XLogP1.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate (CID 70810332) is (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(C#N)CC2CC(=O)OC21.
What is the InChIKey of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The InChIKey is LYXOUEPHSDRCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-12-9(7-15)5-8-6-10(16)18-11(8)12/h8-9,11-12H,4-6H2,1-3H3.
What are the key properties of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate has a molecular weight of 265.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 70810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).