(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one

C13H20N2O5 — CID 5359179

IUPAC(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1CCC2(CCNCC2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2O.C4H4O4/c1-11-7-4-9(8(11)12)2-5-10-6-3-9;5-3(6)1-2-4(7)8/h10H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYSWFMWDTLGEJHA-WLHGVMLRSA-N
MW284.31 g/mol
LogP-0.07
Rot. Bonds2

About (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one

(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 5359179) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID5359179
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1CCC2(CCNCC2)C1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2O.C4H4O4/c1-11-7-4-9(8(11)12)2-5-10-6-3-9;5-3(6)1-2-4(7)8/h10H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYSWFMWDTLGEJHA-WLHGVMLRSA-N
XLogP-0.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 6441670
CID 6441670
CID 2826391
CID 2826391
CID 5716807
CID 5716807
CID 68978546
CID 68978546
CID 68978553
CID 68978553
CID 135228356
CID 135228356
CID 157516180
CID 157516180
CID 43578424
CID 43578424
CID 54875746
CID 54875746
CID 60948862
CID 60948862
CID 62342927
CID 62342927
CID 76923229
CID 76923229

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one (CID 5359179) is (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one is CN1CCC2(CCNCC2)C1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is YSWFMWDTLGEJHA-WLHGVMLRSA-N. The full InChI is InChI=1S/C9H16N2O.C4H4O4/c1-11-7-4-9(8(11)12)2-5-10-6-3-9;5-3(6)1-2-4(7)8/h10H,2-7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one?
(E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 284.31 g/mol, XLogP of -0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-methyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 5359179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).