(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate

C15H21NO4 — CID 90381011

IUPAC(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate
SMILESCCCC1(C#N)C(=O)OC2C(OC(=O)C(C)(C)C)CC21
InChIInChI=1S/C15H21NO4/c1-5-6-15(8-16)9-7-10(11(9)20-13(15)18)19-12(17)14(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyOSQKBEVDSWPEII-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.20
Rot. Bonds3

About (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate

(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate (PubChem CID 90381011) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate
PubChem CID90381011
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate
SMILESCCCC1(C#N)C(=O)OC2C(OC(=O)C(C)(C)C)CC21
InChIInChI=1S/C15H21NO4/c1-5-6-15(8-16)9-7-10(11(9)20-13(15)18)19-12(17)14(2,3)4/h9-11H,5-7H2,1-4H3
InChIKeyOSQKBEVDSWPEII-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 (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate (CID 90381011) is (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate is CCCC1(C#N)C(=O)OC2C(OC(=O)C(C)(C)C)CC21.
What is the InChIKey of (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate?
The InChIKey is OSQKBEVDSWPEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-6-15(8-16)9-7-10(11(9)20-13(15)18)19-12(17)14(2,3)4/h9-11H,5-7H2,1-4H3.
What are the key properties of (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate?
(4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate 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 (4-cyano-3-oxo-4-propyl-2-oxabicyclo[3.2.0]heptan-7-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 90381011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).