2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid

C23H32N2O4 — CID 59138092

IUPAC2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H32N2O4/c1-4-5-8-19-24-23(14-6-7-15-23)20(26)25(19)16-13-17-9-11-18(12-10-17)29-22(2,3)21(27)28/h9-12H,4-8,13-16H2,1-3H3,(H,27,28)
InChIKeyXUDWUUVCXPXBDZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.21
Rot. Bonds9

About 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59138092) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59138092
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CCc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C23H32N2O4/c1-4-5-8-19-24-23(14-6-7-15-23)20(26)25(19)16-13-17-9-11-18(12-10-17)29-22(2,3)21(27)28/h9-12H,4-8,13-16H2,1-3H3,(H,27,28)
InChIKeyXUDWUUVCXPXBDZ-UHFFFAOYSA-N
XLogP4.21
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid (CID 59138092) is 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid is CCCCC1=NC2(CCCC2)C(=O)N1CCc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is XUDWUUVCXPXBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-5-8-19-24-23(14-6-7-15-23)20(26)25(19)16-13-17-9-11-18(12-10-17)29-22(2,3)21(27)28/h9-12H,4-8,13-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 400.52 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59138092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).