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

C14H19NO4 — CID 59815552

IUPAC(3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2C(C#N)C(=O)OC12
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)18-10-6-5-8-9(7-15)12(16)19-11(8)10/h8-11H,4-6H2,1-3H3
InChIKeyZPEPOKMJMHUMOV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.81
Rot. Bonds3

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

(3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate (PubChem CID 59815552) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
PubChem CID59815552
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2C(C#N)C(=O)OC12
InChIInChI=1S/C14H19NO4/c1-4-14(2,3)13(17)18-10-6-5-8-9(7-15)12(16)19-11(8)10/h8-11H,4-6H2,1-3H3
InChIKeyZPEPOKMJMHUMOV-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

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate (CID 59815552) is (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2C(C#N)C(=O)OC12.
What is the InChIKey of (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
The InChIKey is ZPEPOKMJMHUMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-14(2,3)13(17)18-10-6-5-8-9(7-15)12(16)19-11(8)10/h8-11H,4-6H2,1-3H3.
What are the key properties of (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate?
(3-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 (3-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).