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

C13H20N2O3 — CID 162420310

IUPAC2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-3-6-10-14-13(7-4-5-8-13)12(18)15(10)9-11(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyXPHXJBUYWMIPJK-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.81
Rot. Bonds5

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

2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid (PubChem CID 162420310) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid
PubChem CID162420310
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1CC(=O)O
InChIInChI=1S/C13H20N2O3/c1-2-3-6-10-14-13(7-4-5-8-13)12(18)15(10)9-11(16)17/h2-9H2,1H3,(H,16,17)
InChIKeyXPHXJBUYWMIPJK-UHFFFAOYSA-N
XLogP1.81
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid?
The IUPAC name of 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid (CID 162420310) is 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid.
What is the SMILES notation for 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid?
The canonical SMILES for 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid is CCCCC1=NC2(CCCC2)C(=O)N1CC(=O)O.
What is the InChIKey of 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid?
The InChIKey is XPHXJBUYWMIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-3-6-10-14-13(7-4-5-8-13)12(18)15(10)9-11(16)17/h2-9H2,1H3,(H,16,17).
What are the key properties of 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid?
2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)acetic acid is sourced from PubChem (CID 162420310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).