4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid

C12H16N2O4 — CID 76940516

IUPAC4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C12H16N2O4/c15-9(16)5-4-8-14-10(17)12(13-11(14)18)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,13,18)(H,15,16)
InChIKeyQIRLDNYZLGZKQL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.88
Rot. Bonds3

About 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid

4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid (PubChem CID 76940516) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid
PubChem CID76940516
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C12H16N2O4/c15-9(16)5-4-8-14-10(17)12(13-11(14)18)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,13,18)(H,15,16)
InChIKeyQIRLDNYZLGZKQL-UHFFFAOYSA-N
XLogP0.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid?
The IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid (CID 76940516) is 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid.
What is the SMILES notation for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid?
The canonical SMILES for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid is O=C(O)C=CCN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid?
The InChIKey is QIRLDNYZLGZKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-9(16)5-4-8-14-10(17)12(13-11(14)18)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,13,18)(H,15,16).
What are the key properties of 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid?
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)but-2-enoic acid is sourced from PubChem (CID 76940516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).