[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate

C21H25NO4 — CID 57413635

IUPAC[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate
SMILESCCCC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(=O)CC2
InChIInChI=1S/C21H25NO4/c1-4-5-17(24)26-19-18(16-12-13(2)6-7-14(16)3)20(25)22-21(19)10-8-15(23)9-11-21/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)
InChIKeyQIUTZVPKMKJUCR-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.37
Rot. Bonds4

About [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate

[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate (PubChem CID 57413635) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate
PubChem CID57413635
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate
SMILESCCCC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(=O)CC2
InChIInChI=1S/C21H25NO4/c1-4-5-17(24)26-19-18(16-12-13(2)6-7-14(16)3)20(25)22-21(19)10-8-15(23)9-11-21/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)
InChIKeyQIUTZVPKMKJUCR-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate?
The IUPAC name of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate (CID 57413635) is [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate.
What is the SMILES notation for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate?
The canonical SMILES for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate is CCCC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(=O)CC2.
What is the InChIKey of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate?
The InChIKey is QIUTZVPKMKJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-17(24)26-19-18(16-12-13(2)6-7-14(16)3)20(25)22-21(19)10-8-15(23)9-11-21/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25).
What are the key properties of [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate?
[3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate has a molecular weight of 355.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate is sourced from PubChem (CID 57413635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).