(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate

C15H21NO4 — CID 59815454

IUPAC(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C(C#N)CCCC12
InChIInChI=1S/C15H21NO4/c1-4-15(2,3)14(18)20-12-10-7-5-6-9(8-16)11(10)19-13(12)17/h9-12H,4-7H2,1-3H3
InChIKeyUNMMYVLROCTDMG-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.20
Rot. Bonds3

About (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate

(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate (PubChem CID 59815454) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
PubChem CID59815454
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2C(C#N)CCCC12
InChIInChI=1S/C15H21NO4/c1-4-15(2,3)14(18)20-12-10-7-5-6-9(8-16)11(10)19-13(12)17/h9-12H,4-7H2,1-3H3
InChIKeyUNMMYVLROCTDMG-UHFFFAOYSA-N
XLogP2.20
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate (CID 59815454) is (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC2C(C#N)CCCC12.
What is the InChIKey of (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
The InChIKey is UNMMYVLROCTDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(2,3)14(18)20-12-10-7-5-6-9(8-16)11(10)19-13(12)17/h9-12H,4-7H2,1-3H3.
What are the key properties of (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).