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

C14H19NO4 — CID 59815472

IUPAC(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CC(C#N)CC21
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-11-9-5-8(7-15)6-10(9)18-12(11)16/h8-11H,4-6H2,1-3H3
InChIKeyZUZOYIBCVRSQHR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds3

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

(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (PubChem CID 59815472) 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-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
PubChem CID59815472
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-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CC(C#N)CC21
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-11-9-5-8(7-15)6-10(9)18-12(11)16/h8-11H,4-6H2,1-3H3
InChIKeyZUZOYIBCVRSQHR-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-3-yl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(3S,3aR,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 118155454
[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate
CID 59709620
(4-cyanocyclohexyl) 2,2-dimethylbutanoate
CID 58030563
(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
methane;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 160853076
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 91027061
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59815466
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
2,2-difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663896
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664

Frequently Asked Questions

What is the IUPAC name of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate (CID 59815472) is (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2CC(C#N)CC21.
What is the InChIKey of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is ZUZOYIBCVRSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(2,3)13(17)19-11-9-5-8(7-15)6-10(9)18-12(11)16/h8-11H,4-6H2,1-3H3.
What are the key properties of (5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate?
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-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-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).