(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid

C11H13N3O5 — CID 54875851

IUPAC(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C11H13N3O5/c15-7(1-2-8(16)17)14-5-3-11(4-6-14)9(18)12-10(19)13-11/h1-2H,3-6H2,(H,16,17)(H2,12,13,18,19)/b2-1+
InChIKeyBUNQSFLWYYRHJU-OWOJBTEDSA-N
MW267.24 g/mol
LogP-1.17
Rot. Bonds2

About (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid

(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid (PubChem CID 54875851) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid
PubChem CID54875851
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C11H13N3O5/c15-7(1-2-8(16)17)14-5-3-11(4-6-14)9(18)12-10(19)13-11/h1-2H,3-6H2,(H,16,17)(H2,12,13,18,19)/b2-1+
InChIKeyBUNQSFLWYYRHJU-OWOJBTEDSA-N
XLogP-1.17
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid (CID 54875851) is (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid?
The InChIKey is BUNQSFLWYYRHJU-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-7(1-2-8(16)17)14-5-3-11(4-6-14)9(18)12-10(19)13-11/h1-2H,3-6H2,(H,16,17)(H2,12,13,18,19)/b2-1+.
What are the key properties of (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid?
(E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid has a molecular weight of 267.24 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).